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CHEMDIV-ZINC05135411

 MMsINC code: MMs00990939
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ccc(cc2)C)cccc3)cc1
InChI:   InChI=1/C23H19ClN2OS/c1-15-6-8-16(9-7-15)14-25-23(27)21-22(19-4-2-3-5-20(19)26-21)28-18-12-10-17(24)11-13-18/h2-13,26H,14H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=63.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.7952  SlogP: 6.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866811  Sterimol/B1: 3.82063  Sterimol/B2: 5.10202  Sterimol/B3: 6.40473
  Sterimol/B4: 6.72273  Sterimol/L: 16.5859 
 
 Surface and Volume Properties
  Accessible surface: 690.154  Positive charged surface: 338.865  Negative charged surface: 348.223  Volume: 379.375
  Hydrophobic surface: 633.656  Hydrophilic surface: 56.498
 
 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.