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CHEMDIV-ZINC05084949

 MMsINC code: MMs00988691
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)CC(=O)Nc1ccc(cc1)C(C)C)C(OC)=O
InChI:   InChI=1/C19H19ClN2O3S/c1-11(2)12-4-6-13(7-5-12)21-18(23)10-22-14-9-17(20)26-16(14)8-15(22)19(24)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -6.27233  SlogP: 5.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864514  Sterimol/B1: 3.70625  Sterimol/B2: 4.11419  Sterimol/B3: 5.2101
  Sterimol/B4: 8.26453  Sterimol/L: 16.4517 
 
 Surface and Volume Properties
  Accessible surface: 643.283  Positive charged surface: 356.527  Negative charged surface: 286.756  Volume: 351.75
  Hydrophobic surface: 534.289  Hydrophilic surface: 108.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.