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CHEMDIV-ZINC02467534

MMsINC code: MMs00878665

Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1ccc(N2C(=O)c3c4CCCc4sc3N(CC(=O)NCC3OCCC3)C2=O)cc1
InChI:   InChI=1/C22H22ClN3O4S/c23-13-6-8-14(9-7-13)26-20(28)19-16-4-1-5-17(16)31-21(19)25(22(26)29)12-18(27)24-11-15-3-2-10-30-15/h6-9,15H,1-5,10-12H2,(H,24,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=113.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -5.69026  SlogP: 3.77214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645064  Sterimol/B1: 2.54437  Sterimol/B2: 4.90149  Sterimol/B3: 5.31496
  Sterimol/B4: 9.9236  Sterimol/L: 17.653 
 
 Surface and Volume Properties
  Accessible surface: 726.27  Positive charged surface: 455.836  Negative charged surface: 270.434  Volume: 403.375
  Hydrophobic surface: 620.545  Hydrophilic surface: 105.725
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.