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ENAMINE-ZINC03481357

 MMsINC code: MMs01466227
Type: Neutral
Formula: C20H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NCc2ccccc2)=O)cc1
InChI:   InChI=1/C20H21ClN2O5S/c21-16-8-10-17(11-9-16)29(26,27)23-12-4-7-18(23)20(25)28-14-19(24)22-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.916 g/mol  logS: -4.93375  SlogP: 2.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602811  Sterimol/B1: 3.5488  Sterimol/B2: 4.7968  Sterimol/B3: 6.3976
  Sterimol/B4: 6.39925  Sterimol/L: 17.7796 
 
 Surface and Volume Properties
  Accessible surface: 694.455  Positive charged surface: 382.419  Negative charged surface: 312.035  Volume: 380.125
  Hydrophobic surface: 570.845  Hydrophilic surface: 123.61
 
 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.