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ASINEX-ZINC01505839

 MMsINC code: MMs00255127
Type: Neutral
Formula: C16H14F3NO3S
SMILES:   S1(=O)(=O)CC(\N=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)CC1
InChI:   InChI=1/C16H14F3NO3S/c17-16(18,19)12-3-1-2-11(8-12)15-5-4-14(23-15)9-20-13-6-7-24(21,22)10-13/h1-5,8-9,13H,6-7,10H2/b20-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=68.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.352 g/mol  logS: -5.15084  SlogP: 3.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408692  Sterimol/B1: 3.54519  Sterimol/B2: 3.62033  Sterimol/B3: 4.97447
  Sterimol/B4: 5.53818  Sterimol/L: 16.5287 
 
 Surface and Volume Properties
  Accessible surface: 581.142  Positive charged surface: 268.526  Negative charged surface: 312.615  Volume: 293.625
  Hydrophobic surface: 377.677  Hydrophilic surface: 203.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.