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ENAMINE-ZINC03481344

 MMsINC code: MMs01466217
Type: Neutral
Formula: C20H20Cl2N2O5S
SMILES:   Clc1ccccc1CNC(=O)COC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1
InChI:   InChI=1/C20H20Cl2N2O5S/c21-15-7-9-16(10-8-15)30(27,28)24-11-3-6-18(24)20(26)29-13-19(25)23-12-14-4-1-2-5-17(14)22/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=82.3099 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: 0.0613103  Sterimol/B1: 2.44726  Sterimol/B2: 5.56767  Sterimol/B3: 6.05022
  Sterimol/B4: 7.20829  Sterimol/L: 17.7817 
 
 Surface and Volume Properties
  Accessible surface: 709.574  Positive charged surface: 358.501  Negative charged surface: 351.073  Volume: 395.625
  Hydrophobic surface: 589.03  Hydrophilic surface: 120.544
 
 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.