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ENAMINE-ZINC03166147

 MMsINC code: MMs01292653
Type: Neutral
Formula: C22H19ClN2O4S
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)

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Potential Energy
Epot(MMFF94)=131.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.923 g/mol  logS: -5.92885  SlogP: 5.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139572  Sterimol/B1: 3.64691  Sterimol/B2: 4.40145  Sterimol/B3: 5.93579
  Sterimol/B4: 8.12912  Sterimol/L: 17.1221 
 
 Surface and Volume Properties
  Accessible surface: 680.444  Positive charged surface: 337.446  Negative charged surface: 342.999  Volume: 394.375
  Hydrophobic surface: 530.631  Hydrophilic surface: 149.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01292654
ENAMINE-ZINC03166147