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ENAMINE-ZINC03191607

 MMsINC code: MMs01301385
Type: Ionized
Formula: C14H11N2O6S-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCCC(=O)[O-])C1=O
InChI:   InChI=1/C14H12N2O6S/c17-12(18)5-2-6-15-13(19)11(23-14(15)20)8-9-3-1-4-10(7-9)16(21)22/h1,3-4,7-8H,2,5-6H2,(H,17,18)/p-1/b11-8+

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Potential Energy
Epot(MMFF94)=29.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.11488  SlogP: 1.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652168  Sterimol/B1: 2.17322  Sterimol/B2: 4.45485  Sterimol/B3: 5.02142
  Sterimol/B4: 5.75663  Sterimol/L: 15.49 
 
 Surface and Volume Properties
  Accessible surface: 540.814  Positive charged surface: 230.853  Negative charged surface: 309.961  Volume: 275.75
  Hydrophobic surface: 250.741  Hydrophilic surface: 290.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01301384
ENAMINE-ZINC03191607