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ENAMINE-ZINC03257138

 MMsINC code: MMs01334183
Type: Neutral
Formula: C17H15ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C(F)(F)F
InChI:   InChI=1/C17H15ClF3N3O3S/c18-14-9-12(17(19,20)21)10-22-15(14)23-16(25)11-4-3-5-13(8-11)28(26,27)24-6-1-2-7-24/h3-5,8-10H,1-2,6-7H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.838 g/mol  logS: -4.66477  SlogP: 4.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519373  Sterimol/B1: 2.44734  Sterimol/B2: 3.56406  Sterimol/B3: 4.72462
  Sterimol/B4: 7.67896  Sterimol/L: 18.1239 
 
 Surface and Volume Properties
  Accessible surface: 623.126  Positive charged surface: 290.12  Negative charged surface: 333.006  Volume: 339.375
  Hydrophobic surface: 414.471  Hydrophilic surface: 208.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.