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ENAMINE-ZINC03481294

 MMsINC code: MMs01466182
Type: Neutral
Formula: C20H20Cl2N2O5S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1
InChI:   InChI=1/C20H20Cl2N2O5S/c21-15-5-3-14(4-6-15)12-23-19(25)13-29-20(26)18-2-1-11-24(18)30(27,28)17-9-7-16(22)8-10-17/h3-10,18H,1-2,11-13H2,(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.361 g/mol  logS: -5.66804  SlogP: 3.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598887  Sterimol/B1: 3.2987  Sterimol/B2: 5.03432  Sterimol/B3: 5.32717
  Sterimol/B4: 7.47015  Sterimol/L: 18.8636 
 
 Surface and Volume Properties
  Accessible surface: 720.008  Positive charged surface: 363.161  Negative charged surface: 356.847  Volume: 396.25
  Hydrophobic surface: 596.261  Hydrophilic surface: 123.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.