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ENAMINE-ZINC03518671

 MMsINC code: MMs01487630
Type: Neutral
Formula: C17H13ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc([N+](=O)[O-])c(cc2)CC)\C#N)cc1
InChI:   InChI=1/C17H13ClN2O4S/c1-2-13-4-3-12(10-17(13)20(21)22)9-16(11-19)25(23,24)15-7-5-14(18)6-8-15/h3-10H,2H2,1H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.82 g/mol  logS: -6.44242  SlogP: 4.14895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751629  Sterimol/B1: 3.17209  Sterimol/B2: 3.53132  Sterimol/B3: 4.8219
  Sterimol/B4: 5.87272  Sterimol/L: 16.8866 
 
 Surface and Volume Properties
  Accessible surface: 581.79  Positive charged surface: 224.573  Negative charged surface: 357.217  Volume: 315.75
  Hydrophobic surface: 394.336  Hydrophilic surface: 187.454
 
 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.