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NCID-ZINC01621498

 MMsINC code: MMs02269421
Type: Neutral
Formula: C7H8N4OS2
SMILES:   S=C1N(C)C(=O)N(C=2NC(=S)NC1=2)C
InChI:   InChI=1/C7H8N4OS2/c1-10-4-3(8-6(14)9-4)5(13)11(2)7(10)12/h1-2H3,(H2,8,9,14)

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Potential Energy
Epot(MMFF94)=32.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.3 g/mol  logS: -3.25393  SlogP: -0.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290505  Sterimol/B1: 2.11143  Sterimol/B2: 2.37347  Sterimol/B3: 2.51314
  Sterimol/B4: 7.90335  Sterimol/L: 11.8322 
 
 Surface and Volume Properties
  Accessible surface: 385.248  Positive charged surface: 223.255  Negative charged surface: 161.993  Volume: 186
  Hydrophobic surface: 148.436  Hydrophilic surface: 236.812
 
 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.