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CHEMBRIDGE-ZINC01862879

 MMsINC code: MMs00699261
Type: Neutral
Formula: C15H11NO5S
SMILES:   S(C=C=CCOC(=O)c1occc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11NO5S/c17-15(14-4-3-10-20-14)21-9-1-2-11-22-13-7-5-12(6-8-13)16(18)19/h1,3-8,10-11H,9H2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.321 g/mol  logS: -5.28367  SlogP: 3.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434034  Sterimol/B1: 3.05568  Sterimol/B2: 3.11199  Sterimol/B3: 4.92983
  Sterimol/B4: 5.05465  Sterimol/L: 20.1186 
 
 Surface and Volume Properties
  Accessible surface: 582.07  Positive charged surface: 260.582  Negative charged surface: 321.488  Volume: 279.875
  Hydrophobic surface: 383.51  Hydrophilic surface: 198.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.