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PUBCHEM-ZINC04666686

 MMsINC code: MMs03150252
Type: Neutral
Formula: C8H11N3O4S
SMILES:   S(=O)(=O)(NCCN)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H11N3O4S/c9-4-5-10-16(14,15)8-3-1-2-7(6-8)11(12)13/h1-3,6,10H,4-5,9H2

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Potential Energy
Epot(MMFF94)=25.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.259 g/mol  logS: -1.70445  SlogP: -0.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139768  Sterimol/B1: 2.55932  Sterimol/B2: 3.89749  Sterimol/B3: 4.03246
  Sterimol/B4: 6.10955  Sterimol/L: 13.1544 
 
 Surface and Volume Properties
  Accessible surface: 429.123  Positive charged surface: 217.384  Negative charged surface: 211.738  Volume: 199.75
  Hydrophobic surface: 196.361  Hydrophilic surface: 232.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03150253
PUBCHEM-ZINC04666686