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PUBCHEM-ZINC06161238

 MMsINC code: MMs03572530
Type: Neutral
Formula: C9H8N4O2S
SMILES:   S=C(Nc1c2c(ccc1)C(=O)NNC2=O)N
InChI:   InChI=1/C9H8N4O2S/c10-9(16)11-5-3-1-2-4-6(5)8(15)13-12-7(4)14/h1-3H,(H,12,14)(H,13,15)(H3,10,11,16)

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Potential Energy
Epot(MMFF94)=69.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.255 g/mol  logS: -3.12227  SlogP: -0.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306495  Sterimol/B1: 2.2098  Sterimol/B2: 2.55778  Sterimol/B3: 4.00282
  Sterimol/B4: 6.99003  Sterimol/L: 11.9254 
 
 Surface and Volume Properties
  Accessible surface: 391.954  Positive charged surface: 219.573  Negative charged surface: 172.381  Volume: 192.875
  Hydrophobic surface: 106.525  Hydrophilic surface: 285.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.