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KEYORGANICS-ZINC01388801

 MMsINC code: MMs02098212
Type: Neutral
Formula: C23H19ClN2O2S
SMILES:   Clc1ccccc1CS(=O)(=O)c1nc(c(n1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H19ClN2O2S/c1-26-22(18-12-6-3-7-13-18)21(17-10-4-2-5-11-17)25-23(26)29(27,28)16-19-14-8-9-15-20(19)24/h2-15H,16H2,1H3

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Potential Energy
Epot(MMFF94)=112.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.936 g/mol  logS: -7.91809  SlogP: 6.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420917  Sterimol/B1: 2.7891  Sterimol/B2: 3.43984  Sterimol/B3: 4.05136
  Sterimol/B4: 8.5589  Sterimol/L: 17.2608 
 
 Surface and Volume Properties
  Accessible surface: 654.203  Positive charged surface: 341.252  Negative charged surface: 312.951  Volume: 384.125
  Hydrophobic surface: 601.113  Hydrophilic surface: 53.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.