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ENAMINE-ZINC03191145

 MMsINC code: MMs01301225
Type: Neutral
Formula: C13H16ClF3N4O4S
SMILES:   Clc1cc(cnc1NC(=O)NC(=O)N(S(=O)(=O)C)CCCC)C(F)(F)F
InChI:   InChI=1/C13H16ClF3N4O4S/c1-3-4-5-21(26(2,24)25)12(23)20-11(22)19-10-9(14)6-8(7-18-10)13(15,16)17/h6-7H,3-5H2,1-2H3,(H2,18,19,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.51269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.808 g/mol  logS: -3.66198  SlogP: 3.3685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515881  Sterimol/B1: 2.17146  Sterimol/B2: 2.46684  Sterimol/B3: 4.33493
  Sterimol/B4: 8.57488  Sterimol/L: 15.9725 
 
 Surface and Volume Properties
  Accessible surface: 610.36  Positive charged surface: 287.171  Negative charged surface: 323.19  Volume: 315.375
  Hydrophobic surface: 340.017  Hydrophilic surface: 270.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.