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PUBCHEM-ZINC04690441

 MMsINC code: MMs03157352
Type: Neutral
Formula: C18H14N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(c2ccccc2OCC)C1=S
InChI:   InChI=1/C18H14N2O4S2/c1-2-24-15-9-4-3-8-14(15)19-17(21)16(26-18(19)25)11-12-6-5-7-13(10-12)20(22)23/h3-11H,2H2,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=133.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -7.22963  SlogP: 4.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922712  Sterimol/B1: 2.28518  Sterimol/B2: 2.92311  Sterimol/B3: 6.3023
  Sterimol/B4: 8.48689  Sterimol/L: 16.3036 
 
 Surface and Volume Properties
  Accessible surface: 612.299  Positive charged surface: 274.465  Negative charged surface: 337.834  Volume: 332.125
  Hydrophobic surface: 394.098  Hydrophilic surface: 218.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.