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NCID-ZINC01566908

 MMsINC code: MMs02228071
Type: Tautomer
Formula: C12H10N4S
SMILES:   S(c1cc(ccc1)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10N4S/c1-8-3-2-4-9(5-8)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=47.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -5.10238  SlogP: 2.81252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109256  Sterimol/B1: 2.06691  Sterimol/B2: 3.52931  Sterimol/B3: 4.64043
  Sterimol/B4: 6.11214  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 452.262  Positive charged surface: 299.896  Negative charged surface: 152.366  Volume: 220.75
  Hydrophobic surface: 311.498  Hydrophilic surface: 140.764
 
 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:


MMs02228070
NCID-ZINC01566908