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CHEMBRIDGE-ZINC02816919

 MMsINC code: MMs00718116
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCCC)C1=O
InChI:   InChI=1/C14H14N2O5S/c1-2-3-6-15-13(18)12(22-14(15)19)8-9-4-5-11(17)10(7-9)16(20)21/h4-5,7-8,17H,2-3,6H2,1H3/b12-8-

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Potential Energy
Epot(MMFF94)=68.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.45715  SlogP: 3.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303737  Sterimol/B1: 2.36385  Sterimol/B2: 3.96718  Sterimol/B3: 4.30269
  Sterimol/B4: 5.33653  Sterimol/L: 17.4184 
 
 Surface and Volume Properties
  Accessible surface: 535.581  Positive charged surface: 279.923  Negative charged surface: 255.658  Volume: 275.125
  Hydrophobic surface: 294.809  Hydrophilic surface: 240.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.