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NCID-ZINC04802697

 MMsINC code: MMs02407655
Type: Neutral
Formula: C8H10N4S2
SMILES:   S(C)c1nc(SC)nc2N=CCNc12
InChI:   InChI=1/C8H10N4S2/c1-13-7-5-6(10-4-3-9-5)11-8(12-7)14-2/h4,9H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=85.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -3.65694  SlogP: 2.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527222  Sterimol/B1: 2.51054  Sterimol/B2: 2.61996  Sterimol/B3: 2.88891
  Sterimol/B4: 8.66654  Sterimol/L: 11.7773 
 
 Surface and Volume Properties
  Accessible surface: 419.696  Positive charged surface: 265.869  Negative charged surface: 153.827  Volume: 198.125
  Hydrophobic surface: 226.391  Hydrophilic surface: 193.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.