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PUBCHEM-ZINC05187973

 MMsINC code: MMs03221720
Type: Neutral
Formula: C10H16N4O2S
SMILES:   S(=O)(=O)(NC12CC3CC(C1)CC(C2)C3)N=[N+]=[N-]
InChI:   InChI=1/C10H16N4O2S/c11-13-14-17(15,16)12-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,12H,1-6H2/t7-,8+,9-,10-

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Potential Energy
Epot(MMFF94)=2.47711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.33 g/mol  logS: -2.50352  SlogP: 2.0999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300433  Sterimol/B1: 3.16595  Sterimol/B2: 3.44291  Sterimol/B3: 4.37733
  Sterimol/B4: 4.73825  Sterimol/L: 11.9194 
 
 Surface and Volume Properties
  Accessible surface: 409.769  Positive charged surface: 242.723  Negative charged surface: 167.045  Volume: 213.5
  Hydrophobic surface: 247.342  Hydrophilic surface: 162.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.