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


ENAMINE-ZINC03221612

 MMsINC code: MMs01313750
Type: Neutral
Formula: C23H23NO2S
SMILES:   s1cc(c2CCC(Cc12)C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C23H23NO2S/c1-16-7-12-20-21(15-27-22(20)13-16)23(25)24-18-8-10-19(11-9-18)26-14-17-5-3-2-4-6-17/h2-6,8-11,15-16H,7,12-14H2,1H3,(H,24,25)/t16-/m1/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)=91.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -6.43093  SlogP: 5.97054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218246  Sterimol/B1: 2.53149  Sterimol/B2: 3.24442  Sterimol/B3: 3.4676
  Sterimol/B4: 6.70993  Sterimol/L: 22.043 
 
 Surface and Volume Properties
  Accessible surface: 665.995  Positive charged surface: 399.988  Negative charged surface: 266.007  Volume: 371.75
  Hydrophobic surface: 609.183  Hydrophilic surface: 56.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.