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CHEMDIV-ZINC06748227

 MMsINC code: MMs01010553
Type: Tautomer
Formula: C13H12ClN3S
SMILES:   Clc1ccc(cc1)-c1nc2SC(=Nn2c1)CCC
InChI:   InChI=1/C13H12ClN3S/c1-2-3-12-16-17-8-11(15-13(17)18-12)9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.779 g/mol  logS: -5.5072  SlogP: 4.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082616  Sterimol/B1: 2.37635  Sterimol/B2: 2.37674  Sterimol/B3: 3.24273
  Sterimol/B4: 5.29356  Sterimol/L: 17.7397 
 
 Surface and Volume Properties
  Accessible surface: 508.157  Positive charged surface: 249.503  Negative charged surface: 258.654  Volume: 251.5
  Hydrophobic surface: 415.454  Hydrophilic surface: 92.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01010552
CHEMDIV-ZINC06748227