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IFLAB-ZINC04553605

 MMsINC code: MMs02058841
Type: Neutral
Formula: C20H18FNO3S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H18FNO3S2/c1-14-4-2-5-15(12-14)20(23)22-13-19(18-6-3-11-26-18)27(24,25)17-9-7-16(21)8-10-17/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -5.80951  SlogP: 4.23612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422864  Sterimol/B1: 3.72144  Sterimol/B2: 4.02142  Sterimol/B3: 5.0063
  Sterimol/B4: 5.73252  Sterimol/L: 17.6911 
 
 Surface and Volume Properties
  Accessible surface: 624.83  Positive charged surface: 307.362  Negative charged surface: 317.468  Volume: 355
  Hydrophobic surface: 546.471  Hydrophilic surface: 78.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.