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NCID-ZINC01581271

 MMsINC code: MMs02238690
Type: Neutral
Formula: C14H12N2O6S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2OCC(O)=O)\C(=O)N(CC)C1=S
InChI:   InChI=1/C14H12N2O6S2/c1-2-15-13(19)11(24-14(15)23)6-8-5-9(16(20)21)3-4-10(8)22-7-12(17)18/h3-6H,2,7H2,1H3,(H,17,18)/b11-6-

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Potential Energy
Epot(MMFF94)=95.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.39 g/mol  logS: -5.40161  SlogP: 2.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281787  Sterimol/B1: 2.2744  Sterimol/B2: 4.74325  Sterimol/B3: 4.76278
  Sterimol/B4: 7.89868  Sterimol/L: 15.3191 
 
 Surface and Volume Properties
  Accessible surface: 565.55  Positive charged surface: 255.355  Negative charged surface: 310.195  Volume: 295.5
  Hydrophobic surface: 233.928  Hydrophilic surface: 331.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02238691
NCID-ZINC01581271