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ENAMINE-ZINC03485372

 MMsINC code: MMs01468121
Type: Neutral
Formula: C19H19ClN2O6S
SMILES:   Clc1cc(C(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)=O)c(O)cc1
InChI:   InChI=1/C19H19ClN2O6S/c20-14-6-7-17(23)16(12-14)19(25)28-13-18(24)21-8-10-22(11-9-21)29(26,27)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2

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Potential Energy
Epot(MMFF94)=92.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.888 g/mol  logS: -4.06227  SlogP: 1.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648109  Sterimol/B1: 2.44862  Sterimol/B2: 3.30122  Sterimol/B3: 5.98783
  Sterimol/B4: 6.12812  Sterimol/L: 19.6232 
 
 Surface and Volume Properties
  Accessible surface: 675.716  Positive charged surface: 362.723  Negative charged surface: 312.993  Volume: 369.125
  Hydrophobic surface: 513.041  Hydrophilic surface: 162.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.