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PUBCHEM-ZINC05858896

 MMsINC code: MMs03421289
Type: Neutral
Formula: C15H16N2O5S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)\C(=O)N(CC(C)C)C1=S
InChI:   InChI=1/C15H16N2O5S2/c1-8(2)7-16-14(19)12(24-15(16)23)5-9-4-10(17(20)21)6-11(22-3)13(9)18/h4-6,8,18H,7H2,1-3H3/b12-5+

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Potential Energy
Epot(MMFF94)=89.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -5.44736  SlogP: 3.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145637  Sterimol/B1: 2.63531  Sterimol/B2: 3.37694  Sterimol/B3: 5.67601
  Sterimol/B4: 7.44728  Sterimol/L: 15.0715 
 
 Surface and Volume Properties
  Accessible surface: 569.524  Positive charged surface: 301.112  Negative charged surface: 268.411  Volume: 310.125
  Hydrophobic surface: 286.602  Hydrophilic surface: 282.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.