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PUBCHEM-ZINC03048284

 MMsINC code: MMs02985925
Type: Neutral
Formula: C17H14ClF6N3O2S
SMILES:   Clc1cc(cnc1N(N(S(=O)(=O)c1cc(ccc1)C(F)(F)F)CC=C)C)C(F)(F)F
InChI:   InChI=1/C17H14ClF6N3O2S/c1-3-7-27(26(2)15-14(18)9-12(10-25-15)17(22,23)24)30(28,29)13-6-4-5-11(8-13)16(19,20)21/h3-6,8-10H,1,7H2,2H3

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Potential Energy
Epot(MMFF94)=185.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.825 g/mol  logS: -5.11034  SlogP: 5.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120822  Sterimol/B1: 3.59691  Sterimol/B2: 4.36902  Sterimol/B3: 5.6321
  Sterimol/B4: 5.85261  Sterimol/L: 16.4085 
 
 Surface and Volume Properties
  Accessible surface: 593.046  Positive charged surface: 217.401  Negative charged surface: 375.645  Volume: 350.25
  Hydrophobic surface: 318.789  Hydrophilic surface: 274.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.