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ENAMINE-ZINC03310146

 MMsINC code: MMs01363367
Type: Neutral
Formula: C23H22ClN3O5S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccccc3OCC)cc2)cc1
InChI:   InChI=1/C23H22ClN3O5S/c1-2-32-21-6-4-3-5-20(21)23(29)25-15-22(28)26-17-11-13-19(14-12-17)33(30,31)27-18-9-7-16(24)8-10-18/h3-14,27H,2,15H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.964 g/mol  logS: -6.30116  SlogP: 3.908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622  Sterimol/B1: 3.00569  Sterimol/B2: 4.60525  Sterimol/B3: 6.32812
  Sterimol/B4: 7.22116  Sterimol/L: 20.2472 
 
 Surface and Volume Properties
  Accessible surface: 774.432  Positive charged surface: 421.789  Negative charged surface: 352.643  Volume: 427.25
  Hydrophobic surface: 583.148  Hydrophilic surface: 191.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.