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CHEMBRIDGE-ZINC02287588

 MMsINC code: MMs00706195
Type: Tautomer
Formula: C13H15ClN4S
SMILES:   Clc1cc(NC(=S)NCCCn2ccnc2)ccc1
InChI:   InChI=1/C13H15ClN4S/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.81 g/mol  logS: -3.87346  SlogP: 3.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326751  Sterimol/B1: 2.53234  Sterimol/B2: 2.94637  Sterimol/B3: 3.68955
  Sterimol/B4: 5.54519  Sterimol/L: 18.1479 
 
 Surface and Volume Properties
  Accessible surface: 539.555  Positive charged surface: 324.327  Negative charged surface: 215.228  Volume: 269.5
  Hydrophobic surface: 415.025  Hydrophilic surface: 124.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00706194
CHEMBRIDGE-ZINC02287588