logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03376817

 MMsINC code: MMs01404524
Type: Neutral
Formula: C24H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C24H29N3O4S/c28-23(25-22-12-6-8-19-7-4-5-11-21(19)22)13-14-24(29)26-15-17-27(18-16-26)32(30,31)20-9-2-1-3-10-20/h1-5,7,9-11,22H,6,8,12-18H2,(H,25,28)/t22-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=78.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.579 g/mol  logS: -4.11903  SlogP: 2.58897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055001  Sterimol/B1: 2.3683  Sterimol/B2: 3.4268  Sterimol/B3: 5.01277
  Sterimol/B4: 6.94241  Sterimol/L: 20.9685 
 
 Surface and Volume Properties
  Accessible surface: 736.357  Positive charged surface: 471.58  Negative charged surface: 264.777  Volume: 427.375
  Hydrophobic surface: 618.795  Hydrophilic surface: 117.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.