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KEYORGANICS-ZINC01406785

 MMsINC code: MMs02109590
Type: Neutral
Formula: C20H14ClN3O3S
SMILES:   Clc1ccc(NC(=O)c2n(S(=O)(=O)c3ccccc3)c3ncccc3c2)cc1
InChI:   InChI=1/C20H14ClN3O3S/c21-15-8-10-16(11-9-15)23-20(25)18-13-14-5-4-12-22-19(14)24(18)28(26,27)17-6-2-1-3-7-17/h1-13H,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.869 g/mol  logS: -6.92442  SlogP: 4.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664041  Sterimol/B1: 2.16352  Sterimol/B2: 2.26828  Sterimol/B3: 5.5077
  Sterimol/B4: 9.56868  Sterimol/L: 17.1252 
 
 Surface and Volume Properties
  Accessible surface: 604.086  Positive charged surface: 275.67  Negative charged surface: 323.013  Volume: 350.75
  Hydrophobic surface: 522.157  Hydrophilic surface: 81.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.