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ENAMINE-ZINC03553132

 MMsINC code: MMs01504798
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(C(OCC)=O)c(cc1NC(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H14N2O5S/c1-3-22-15(19)13-9(2)8-12(23-13)16-14(18)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=90.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.13244  SlogP: 3.39372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602181  Sterimol/B1: 1.969  Sterimol/B2: 2.37499  Sterimol/B3: 2.51447
  Sterimol/B4: 8.44408  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 571.965  Positive charged surface: 288.459  Negative charged surface: 283.506  Volume: 286.875
  Hydrophobic surface: 397.399  Hydrophilic surface: 174.566
 
 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.