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NCID-ZINC05722981

 MMsINC code: MMs02489753
Type: Neutral
Formula: C7H9N3O6S2
SMILES:   S(=O)(=O)(NNS(=O)(=O)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H9N3O6S2/c1-17(13,14)8-9-18(15,16)7-4-2-3-6(5-7)10(11)12/h2-5,8-9H,1H3

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Potential Energy
Epot(MMFF94)=71.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.296 g/mol  logS: -2.49875  SlogP: -0.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110235  Sterimol/B1: 2.53138  Sterimol/B2: 4.50071  Sterimol/B3: 4.70103
  Sterimol/B4: 5.12076  Sterimol/L: 13.1669 
 
 Surface and Volume Properties
  Accessible surface: 447.343  Positive charged surface: 163.583  Negative charged surface: 283.76  Volume: 212.375
  Hydrophobic surface: 204.801  Hydrophilic surface: 242.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.