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PUBCHEM-ZINC01166628

 MMsINC code: MMs02781758
Type: Neutral
Formula: C18H13ClN2O7S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])-c1oc(cc1)\C=C/1\SC(=O)N(CC(OCC)=O)C
\1=O
InChI:   InChI=1/C18H13ClN2O7S/c1-2-27-16(22)9-20-17(23)15(29-18(20)24)8-11-4-6-14(28-11)10-3-5-12(19)13(7-10)21(25)26/h3-8H,2,9H2,1H3/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.828 g/mol  logS: -7.39132  SlogP: 4.1076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030311  Sterimol/B1: 2.44382  Sterimol/B2: 4.4664  Sterimol/B3: 5.36076
  Sterimol/B4: 6.65586  Sterimol/L: 19.9728 
 
 Surface and Volume Properties
  Accessible surface: 657.209  Positive charged surface: 299.714  Negative charged surface: 357.495  Volume: 354.125
  Hydrophobic surface: 416.532  Hydrophilic surface: 240.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.