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PUBCHEM-ZINC03213276

 MMsINC code: MMs03008139
Type: Neutral
Formula: C11H7N3O6S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)\C(=O)N(C)C1=S
InChI:   InChI=1/C11H7N3O6S2/c1-12-10(16)8(22-11(12)21)3-5-2-6(13(17)18)4-7(9(5)15)14(19)20/h2-4,15H,1H3/b8-3-

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Potential Energy
Epot(MMFF94)=106.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.324 g/mol  logS: -5.45646  SlogP: 2.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145752  Sterimol/B1: 2.29906  Sterimol/B2: 3.24432  Sterimol/B3: 4.02782
  Sterimol/B4: 5.80868  Sterimol/L: 14.7398 
 
 Surface and Volume Properties
  Accessible surface: 495.838  Positive charged surface: 185.626  Negative charged surface: 310.212  Volume: 251.75
  Hydrophobic surface: 168.051  Hydrophilic surface: 327.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.