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CHEMDIV-ZINC00427520

 MMsINC code: MMs00852279
Type: Tautomer
Formula: C18H14ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1sccc1
InChI:   InChI=1/C18H14ClN3S/c1-12-4-7-14(8-5-12)20-18-17(15-3-2-10-23-15)21-16-9-6-13(19)11-22(16)18/h2-11,20H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.85 g/mol  logS: -5.86978  SlogP: 5.83652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123874  Sterimol/B1: 2.66903  Sterimol/B2: 4.96359  Sterimol/B3: 6.84877
  Sterimol/B4: 7.54814  Sterimol/L: 13.1356 
 
 Surface and Volume Properties
  Accessible surface: 569.008  Positive charged surface: 272.175  Negative charged surface: 296.833  Volume: 312.875
  Hydrophobic surface: 534.462  Hydrophilic surface: 34.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00852278
CHEMDIV-ZINC00427520