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NCID-ZINC01587538

 MMsINC code: MMs02243340
Type: Neutral
Formula: C7H9N3O2S2
SMILES:   S(=O)(=O)(NNC(=S)N)c1ccccc1
InChI:   InChI=1/C7H9N3O2S2/c8-7(13)9-10-14(11,12)6-4-2-1-3-5-6/h1-5,10H,(H3,8,9,13)

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Potential Energy
Epot(MMFF94)=38.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.3 g/mol  logS: -2.5907  SlogP: -0.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893697  Sterimol/B1: 2.92312  Sterimol/B2: 4.18843  Sterimol/B3: 4.26489
  Sterimol/B4: 5.05723  Sterimol/L: 12.2482 
 
 Surface and Volume Properties
  Accessible surface: 410.062  Positive charged surface: 176.255  Negative charged surface: 233.806  Volume: 185.25
  Hydrophobic surface: 178.16  Hydrophilic surface: 231.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.