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KEYORGANICS-ZINC04001899

 MMsINC code: MMs02114613
Type: Tautomer
Formula: C18H13Cl2N3O2S
SMILES:   Clc1cc(Nc2sc(cn2)C(=O)\C=C(\O)/Nc2ccccc2)ccc1Cl
InChI:   InChI=1/C18H13Cl2N3O2S/c19-13-7-6-12(8-14(13)20)23-18-21-10-16(26-18)15(24)9-17(25)22-11-4-2-1-3-5-11/h1-10,22,25H,(H,21,23)/b17-9+

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Potential Energy
Epot(MMFF94)=84.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.293 g/mol  logS: -6.22964  SlogP: 5.8877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320657  Sterimol/B1: 2.99909  Sterimol/B2: 4.22657  Sterimol/B3: 4.44164
  Sterimol/B4: 6.04057  Sterimol/L: 19.8816 
 
 Surface and Volume Properties
  Accessible surface: 635.898  Positive charged surface: 293.13  Negative charged surface: 342.768  Volume: 341.875
  Hydrophobic surface: 522.797  Hydrophilic surface: 113.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02114611
KEYORGANICS-ZINC04001899