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ENAMINE-ZINC03166147

 MMsINC code: MMs01292654
Type: Ionized
Formula: C22H18ClN2O4S-
SMILES:   Clc1ccccc1CN(C(=O)CONC(=C)c1sccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C22H19ClN2O4S/c1-15(20-11-6-12-30-20)24-29-14-21(26)25(13-16-7-2-4-9-18(16)23)19-10-5-3-8-17(19)22(27)28/h2-12,24H,1,13-14H2,(H,27,28)/p-1

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Potential Energy
Epot(MMFF94)=97.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.915 g/mol  logS: -6.1893  SlogP: 3.7567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112443  Sterimol/B1: 3.43244  Sterimol/B2: 4.58589  Sterimol/B3: 4.79129
  Sterimol/B4: 8.46276  Sterimol/L: 17.7332 
 
 Surface and Volume Properties
  Accessible surface: 682.233  Positive charged surface: 305.953  Negative charged surface: 376.28  Volume: 396.25
  Hydrophobic surface: 530.518  Hydrophilic surface: 151.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01292653
ENAMINE-ZINC03166147