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ENAMINE-ZINC03370393

 MMsINC code: MMs01401420
Type: Neutral
Formula: C22H18ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C22H18ClN3O5S/c23-17-8-9-20(24-13-17)25-21(27)14-31-22(28)16-5-3-6-18(12-16)32(29,30)26-11-10-15-4-1-2-7-19(15)26/h1-9,12-13H,10-11,14H2,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.921 g/mol  logS: -5.47174  SlogP: 3.28187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485133  Sterimol/B1: 2.51865  Sterimol/B2: 3.52342  Sterimol/B3: 5.06069
  Sterimol/B4: 9.0432  Sterimol/L: 21.3981 
 
 Surface and Volume Properties
  Accessible surface: 726.981  Positive charged surface: 389.856  Negative charged surface: 337.125  Volume: 401.25
  Hydrophobic surface: 573.141  Hydrophilic surface: 153.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.