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IFLAB-ZINC04853978

 MMsINC code: MMs02066492
Type: Neutral
Formula: C21H18F2N2O3S
SMILES:   S(=O)(=O)(N1CCn2c(ccc2)C1c1cc(F)c(F)cc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H18F2N2O3S/c1-14(26)15-4-7-17(8-5-15)29(27,28)25-12-11-24-10-2-3-20(24)21(25)16-6-9-18(22)19(23)13-16/h2-10,13,21H,11-12H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.448 g/mol  logS: -4.37546  SlogP: 4.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144984  Sterimol/B1: 3.49483  Sterimol/B2: 4.66181  Sterimol/B3: 5.53957
  Sterimol/B4: 6.3756  Sterimol/L: 16.5555 
 
 Surface and Volume Properties
  Accessible surface: 600.831  Positive charged surface: 301.283  Negative charged surface: 299.548  Volume: 358.875
  Hydrophobic surface: 482.357  Hydrophilic surface: 118.474
 
 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.