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CHEMDIV-ZINC06798791

 MMsINC code: MMs01027152
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC(C)C)cccc3)cc1
InChI:   InChI=1/C18H17ClN2OS/c1-11(2)20-18(22)16-17(14-5-3-4-6-15(14)21-16)23-13-9-7-12(19)8-10-13/h3-11,21H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.2078  SlogP: 5.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124019  Sterimol/B1: 4.06727  Sterimol/B2: 4.57069  Sterimol/B3: 5.12596
  Sterimol/B4: 8.03888  Sterimol/L: 13.9522 
 
 Surface and Volume Properties
  Accessible surface: 586.114  Positive charged surface: 296.272  Negative charged surface: 286.833  Volume: 320.375
  Hydrophobic surface: 497.312  Hydrophilic surface: 88.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.