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PUBCHEM-ZINC03027799

 MMsINC code: MMs02982382
Type: Neutral
Formula: C19H26ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C19H26ClN3O5S/c20-14-7-9-16(10-8-14)29(26,27)23-11-4-12-28-17(23)13-21-18(24)19(25)22-15-5-2-1-3-6-15/h7-10,15,17H,1-6,11-13H2,(H,21,24)(H,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=93.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.952 g/mol  logS: -4.22299  SlogP: 1.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975914  Sterimol/B1: 2.94693  Sterimol/B2: 4.95703  Sterimol/B3: 5.28456
  Sterimol/B4: 8.24943  Sterimol/L: 17.5686 
 
 Surface and Volume Properties
  Accessible surface: 679.211  Positive charged surface: 434.865  Negative charged surface: 244.347  Volume: 385.125
  Hydrophobic surface: 572.411  Hydrophilic surface: 106.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.