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


ASINEX-ZINC00879740

 MMsINC code: MMs00205340
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1)NC
InChI:   InChI=1/C18H23N3O3S/c1-19-18(25)21(11-15-4-3-7-24-15)10-13-8-12-5-6-14(23-2)9-16(12)20-17(13)22/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,25)(H,20,22)/t15-/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)=89.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.33156  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768781  Sterimol/B1: 2.20705  Sterimol/B2: 2.37015  Sterimol/B3: 4.97371
  Sterimol/B4: 9.20709  Sterimol/L: 16.4671 
 
 Surface and Volume Properties
  Accessible surface: 606.88  Positive charged surface: 462.95  Negative charged surface: 143.929  Volume: 342.75
  Hydrophobic surface: 485.628  Hydrophilic surface: 121.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.