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KEYORGANICS-ZINC04001899

 MMsINC code: MMs02114614
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/h1-10,24H,(H,21,23)(H,22,25)/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.293 g/mol  logS: -6.24796  SlogP: 5.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007725  Sterimol/B1: 2.68798  Sterimol/B2: 2.81396  Sterimol/B3: 4.29777
  Sterimol/B4: 4.67846  Sterimol/L: 21.9583 
 
 Surface and Volume Properties
  Accessible surface: 646.765  Positive charged surface: 299.891  Negative charged surface: 346.874  Volume: 343
  Hydrophobic surface: 536.999  Hydrophilic surface: 109.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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