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ENAMINE-ZINC05110200

 MMsINC code: MMs01587227
Type: Neutral
Formula: C14H11FN2O5S
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])=O
InChI:   InChI=1/C14H11FN2O5S/c1-8-4-5-23-13(8)14(19)22-7-12(18)16-10-3-2-9(15)6-11(10)17(20)21/h2-6H,7H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=86.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.315 g/mol  logS: -4.81539  SlogP: 2.89932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129718  Sterimol/B1: 2.56583  Sterimol/B2: 3.0604  Sterimol/B3: 3.18654
  Sterimol/B4: 5.98585  Sterimol/L: 16.9911 
 
 Surface and Volume Properties
  Accessible surface: 546.161  Positive charged surface: 242.685  Negative charged surface: 303.476  Volume: 274.875
  Hydrophobic surface: 408.184  Hydrophilic surface: 137.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.