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PUBCHEM-ZINC02906034

 MMsINC code: MMs02957250
Type: Neutral
Formula: C11H8N2O4S2
SMILES:   S1\C(=C\c2cccc([N+](=O)[O-])c2O)\C(=O)N(C)C1=S
InChI:   InChI=1/C11H8N2O4S2/c1-12-10(15)8(19-11(12)18)5-6-3-2-4-7(9(6)14)13(16)17/h2-5,14H,1H3/b8-5-

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Potential Energy
Epot(MMFF94)=91.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -4.66623  SlogP: 2.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134589  Sterimol/B1: 2.42386  Sterimol/B2: 3.07202  Sterimol/B3: 3.52524
  Sterimol/B4: 5.29061  Sterimol/L: 14.8086 
 
 Surface and Volume Properties
  Accessible surface: 466.336  Positive charged surface: 203.159  Negative charged surface: 263.176  Volume: 232.875
  Hydrophobic surface: 211.958  Hydrophilic surface: 254.378
 
 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.