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PUBCHEM-ZINC05858948

 MMsINC code: MMs03421316
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(C)C)C1=S
InChI:   InChI=1/C14H14N2O4S2/c1-8(2)7-15-13(18)12(22-14(15)21)6-9-3-4-11(17)10(5-9)16(19)20/h3-6,8,17H,7H2,1-2H3/b12-6+

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Potential Energy
Epot(MMFF94)=88.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -5.39698  SlogP: 3.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662904  Sterimol/B1: 2.25611  Sterimol/B2: 4.32707  Sterimol/B3: 5.04947
  Sterimol/B4: 5.6962  Sterimol/L: 13.3915 
 
 Surface and Volume Properties
  Accessible surface: 519.333  Positive charged surface: 243.349  Negative charged surface: 275.984  Volume: 286.375
  Hydrophobic surface: 254.462  Hydrophilic surface: 264.871
 
 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.