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PUBCHEM-ZINC03266919

 MMsINC code: MMs03010420
Type: Neutral
Formula: C11H11N3S2
SMILES:   S1c2c(-n3c1nnc3SC(C)C)cccc2
InChI:   InChI=1/C11H11N3S2/c1-7(2)15-10-12-13-11-14(10)8-5-3-4-6-9(8)16-11/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=52.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.362 g/mol  logS: -5.1846  SlogP: 3.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356474  Sterimol/B1: 2.36337  Sterimol/B2: 2.92956  Sterimol/B3: 3.6975
  Sterimol/B4: 6.28535  Sterimol/L: 13.3299 
 
 Surface and Volume Properties
  Accessible surface: 434.461  Positive charged surface: 212.591  Negative charged surface: 221.869  Volume: 223.25
  Hydrophobic surface: 313.693  Hydrophilic surface: 120.768
 
 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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Ions/Tautomers related molecules: no related molecules available.