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ENAMINE-ZINC03218290

 MMsINC code: MMs01311727
Type: Neutral
Formula: C21H17ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(cc2C)C)ccc1)C(F)(F)F
InChI:   InChI=1/C21H17ClF3N3O3S/c1-12-6-7-18(13(2)8-12)28-32(30,31)16-5-3-4-14(9-16)20(29)27-19-17(22)10-15(11-26-19)21(23,24)25/h3-11,28H,1-2H3,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=91.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.898 g/mol  logS: -6.49506  SlogP: 5.73524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950968  Sterimol/B1: 2.31697  Sterimol/B2: 3.48662  Sterimol/B3: 5.34292
  Sterimol/B4: 10.2234  Sterimol/L: 16.795 
 
 Surface and Volume Properties
  Accessible surface: 686.912  Positive charged surface: 301.398  Negative charged surface: 385.514  Volume: 389.625
  Hydrophobic surface: 466.363  Hydrophilic surface: 220.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.