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PUBCHEM-ZINC02874361

 MMsINC code: MMs02949972
Type: Neutral
Formula: C23H22ClN3O3S
SMILES:   Clc1cc(NC(=O)c2cc(NC(=O)c3sccc3)ccc2N2CCOCC2)ccc1C
InChI:   InChI=1/C23H22ClN3O3S/c1-15-4-5-17(14-19(15)24)25-22(28)18-13-16(26-23(29)21-3-2-12-31-21)6-7-20(18)27-8-10-30-11-9-27/h2-7,12-14H,8-11H2,1H3,(H,25,28)(H,26,29)

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Potential Energy
Epot(MMFF94)=182.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.966 g/mol  logS: -6.24518  SlogP: 5.05112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493425  Sterimol/B1: 2.57136  Sterimol/B2: 3.54568  Sterimol/B3: 4.03861
  Sterimol/B4: 10.4461  Sterimol/L: 19.4115 
 
 Surface and Volume Properties
  Accessible surface: 717.425  Positive charged surface: 404.839  Negative charged surface: 312.587  Volume: 409.75
  Hydrophobic surface: 633.79  Hydrophilic surface: 83.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.