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CHEMDIV-ZINC04192548

 MMsINC code: MMs00931787
Type: Neutral
Formula: C23H22N2OS2
SMILES:   s1cccc1C(=O)NCCn1cc(SC(C)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H22N2OS2/c1-17(18-8-3-2-4-9-18)28-22-16-25(20-11-6-5-10-19(20)22)14-13-24-23(26)21-12-7-15-27-21/h2-12,15-17H,13-14H2,1H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.574 g/mol  logS: -6.43244  SlogP: 6.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515715  Sterimol/B1: 2.88479  Sterimol/B2: 3.02054  Sterimol/B3: 4.43979
  Sterimol/B4: 9.02873  Sterimol/L: 20.3637 
 
 Surface and Volume Properties
  Accessible surface: 705.026  Positive charged surface: 357.697  Negative charged surface: 341.025  Volume: 392.25
  Hydrophobic surface: 607.755  Hydrophilic surface: 97.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.