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NCID-ZINC01621497

 MMsINC code: MMs02269420
Type: Neutral
Formula: C7H8N4OS2
SMILES:   S=C1N(C)C(=O)C=2NC(=S)NC=2N1C
InChI:   InChI=1/C7H8N4OS2/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

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Potential Energy
Epot(MMFF94)=40.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.3 g/mol  logS: -3.47255  SlogP: -0.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287702  Sterimol/B1: 2.0651  Sterimol/B2: 2.37431  Sterimol/B3: 2.51323
  Sterimol/B4: 6.95465  Sterimol/L: 11.8873 
 
 Surface and Volume Properties
  Accessible surface: 381.804  Positive charged surface: 223.705  Negative charged surface: 158.099  Volume: 186.625
  Hydrophobic surface: 142.661  Hydrophilic surface: 239.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.