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ENAMINE-ZINC03366957

 MMsINC code: MMs01399224
Type: Neutral
Formula: C22H19Cl2NO6S
SMILES:   Clc1cc2c(OC(=O)C=C2COC(=O)C2N(S(=O)(=O)c3ccc(Cl)cc3)CCC2)cc1
C
InChI:   InChI=1/C22H19Cl2NO6S/c1-13-9-20-17(11-18(13)24)14(10-21(26)31-20)12-30-22(27)19-3-2-8-25(19)32(28,29)16-6-4-15(23)5-7-16/h4-7,9-11,19H,2-3,8,12H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.367 g/mol  logS: -7.07809  SlogP: 4.00072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870219  Sterimol/B1: 3.51129  Sterimol/B2: 4.11371  Sterimol/B3: 6.07134
  Sterimol/B4: 6.73827  Sterimol/L: 20.4582 
 
 Surface and Volume Properties
  Accessible surface: 726.005  Positive charged surface: 339.409  Negative charged surface: 386.596  Volume: 413.25
  Hydrophobic surface: 589.922  Hydrophilic surface: 136.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.