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IFLAB-ZINC02713629

 MMsINC code: MMs01999930
Type: Neutral
Formula: C21H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N(CC)CC)cc1
InChI:   InChI=1/C21H21ClN2O4S/c1-3-24(4-2)21-16-11-18-19(28-10-9-27-18)12-17(16)23-13-20(21)29(25,26)15-7-5-14(22)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=200.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.928 g/mol  logS: -5.50369  SlogP: 4.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224907  Sterimol/B1: 3.88823  Sterimol/B2: 4.05275  Sterimol/B3: 5.26334
  Sterimol/B4: 6.74497  Sterimol/L: 16.1452 
 
 Surface and Volume Properties
  Accessible surface: 601.816  Positive charged surface: 368.867  Negative charged surface: 232.142  Volume: 371.75
  Hydrophobic surface: 479.979  Hydrophilic surface: 121.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.