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PUBCHEM-ZINC05353717

 MMsINC code: MMs03246217
Type: Neutral
Formula: C7H7N3O4S
SMILES:   S(C)c1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H7N3O4S/c1-15-7-2-4(8)5(9(11)12)3-6(7)10(13)14/h2-3H,8H2,1H3

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Potential Energy
Epot(MMFF94)=91.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -3.70762  SlogP: 1.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199679  Sterimol/B1: 2.40847  Sterimol/B2: 2.47097  Sterimol/B3: 3.44213
  Sterimol/B4: 6.64358  Sterimol/L: 11.7301 
 
 Surface and Volume Properties
  Accessible surface: 378.629  Positive charged surface: 147.707  Negative charged surface: 230.923  Volume: 175.5
  Hydrophobic surface: 148.312  Hydrophilic surface: 230.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.