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NCID-ZINC04934345

 MMsINC code: MMs02417122
Type: Neutral
Formula: C23H21FO3S
SMILES:   S(OCC1(F)CC1(c1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H21FO3S/c1-18-12-14-21(15-13-18)28(25,26)27-17-22(24)16-23(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.482 g/mol  logS: -6.27474  SlogP: 5.21852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162598  Sterimol/B1: 3.78193  Sterimol/B2: 3.92648  Sterimol/B3: 5.87864
  Sterimol/B4: 7.61813  Sterimol/L: 16.544 
 
 Surface and Volume Properties
  Accessible surface: 653.867  Positive charged surface: 327.899  Negative charged surface: 325.968  Volume: 370.375
  Hydrophobic surface: 549.699  Hydrophilic surface: 104.168
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.