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ENAMINE-ZINC03269134

 MMsINC code: MMs01341403
Type: Neutral
Formula: C19H17ClF3N3O5S
SMILES:   Clc1cc(cnc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C(F)(F)F
InChI:   InChI=1/C19H17ClF3N3O5S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-31-18(28)12-4-3-5-14(8-12)32(29,30)26-6-1-2-7-26/h3-5,8-10H,1-2,6-7,11H2,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.874 g/mol  logS: -5.07294  SlogP: 3.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416642  Sterimol/B1: 2.50773  Sterimol/B2: 3.73818  Sterimol/B3: 4.85676
  Sterimol/B4: 7.83538  Sterimol/L: 21.4745 
 
 Surface and Volume Properties
  Accessible surface: 711.825  Positive charged surface: 351.012  Negative charged surface: 360.813  Volume: 384.875
  Hydrophobic surface: 460.713  Hydrophilic surface: 251.112
 
 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.