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CHEMDIV-ZINC05135476

 MMsINC code: MMs00990967
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C17H17ClN2OS/c1-3-20-13-9-16(18)22-15(13)8-14(20)17(21)19-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.10497  SlogP: 5.14732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503143  Sterimol/B1: 2.45683  Sterimol/B2: 2.91255  Sterimol/B3: 4.42484
  Sterimol/B4: 7.87531  Sterimol/L: 17.8753 
 
 Surface and Volume Properties
  Accessible surface: 595.523  Positive charged surface: 300.803  Negative charged surface: 294.72  Volume: 311.125
  Hydrophobic surface: 530.235  Hydrophilic surface: 65.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.