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ENAMINE-ZINC00393694

 MMsINC code: MMs01229741
Type: Tautomer
Formula: C7H8N4S
SMILES:   S(CC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -3.13181  SlogP: 1.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184955  Sterimol/B1: 2.37506  Sterimol/B2: 2.37561  Sterimol/B3: 3.23645
  Sterimol/B4: 5.37925  Sterimol/L: 12.1128 
 
 Surface and Volume Properties
  Accessible surface: 361.724  Positive charged surface: 270.174  Negative charged surface: 91.5503  Volume: 161
  Hydrophobic surface: 193.493  Hydrophilic surface: 168.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01229740
ENAMINE-ZINC00393694