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NCID-ZINC01581271

 MMsINC code: MMs02238691
Type: Ionized
Formula: C14H11N2O6S2-
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)/p-1/b11-6-

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Potential Energy
Epot(MMFF94)=60.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.382 g/mol  logS: -5.66206  SlogP: 0.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731656  Sterimol/B1: 2.98915  Sterimol/B2: 5.74018  Sterimol/B3: 5.76723
  Sterimol/B4: 7.13332  Sterimol/L: 14.5058 
 
 Surface and Volume Properties
  Accessible surface: 581.165  Positive charged surface: 240.296  Negative charged surface: 340.869  Volume: 298.125
  Hydrophobic surface: 240.977  Hydrophilic surface: 340.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02238690
NCID-ZINC01581271