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ENAMINE-ZINC03391837

 MMsINC code: MMs01413962
Type: Neutral
Formula: C20H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(OCC(=O)NC(=O)c1ccccc1)=O
InChI:   InChI=1/C20H21ClN2O6S/c1-3-23(4-2)30(27,28)15-10-11-17(21)16(12-15)20(26)29-13-18(24)22-19(25)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=81.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.915 g/mol  logS: -5.39666  SlogP: 2.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283571  Sterimol/B1: 2.25746  Sterimol/B2: 3.23771  Sterimol/B3: 5.5129
  Sterimol/B4: 8.60722  Sterimol/L: 20.8611 
 
 Surface and Volume Properties
  Accessible surface: 708.483  Positive charged surface: 373.235  Negative charged surface: 335.248  Volume: 393.125
  Hydrophobic surface: 510.254  Hydrophilic surface: 198.229
 
 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.