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CHEMDIV-ZINC05135428

 MMsINC code: MMs00990948
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)Nc2ccc(cc2C)C)cccc3)cc1
InChI:   InChI=1/C23H19ClN2OS/c1-14-7-12-19(15(2)13-14)26-23(27)21-22(18-5-3-4-6-20(18)25-21)28-17-10-8-16(24)9-11-17/h3-13,25H,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=91.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -8.01163  SlogP: 6.84164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604057  Sterimol/B1: 3.95844  Sterimol/B2: 4.71924  Sterimol/B3: 6.1189
  Sterimol/B4: 6.82422  Sterimol/L: 16.6529 
 
 Surface and Volume Properties
  Accessible surface: 675.545  Positive charged surface: 330.294  Negative charged surface: 342.751  Volume: 379.125
  Hydrophobic surface: 636.727  Hydrophilic surface: 38.818
 
 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.