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PUBCHEM-ZINC00693072

 MMsINC code: MMs02729463
Type: Neutral
Formula: C25H27FN2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1ccccc1)CC1OCCC1
InChI:   InChI=1/C25H27FN2O4S2/c26-21-12-10-20(11-13-21)16-27(18-23-7-5-15-33-23)25(29)19-28(17-22-6-4-14-32-22)34(30,31)24-8-2-1-3-9-24/h1-3,5,7-13,15,22H,4,6,14,16-19H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.631 g/mol  logS: -5.69749  SlogP: 4.8187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504188  Sterimol/B1: 2.097  Sterimol/B2: 2.52577  Sterimol/B3: 9.05137
  Sterimol/B4: 11.3191  Sterimol/L: 14.0764 
 
 Surface and Volume Properties
  Accessible surface: 738.347  Positive charged surface: 426.592  Negative charged surface: 311.754  Volume: 454.875
  Hydrophobic surface: 673.089  Hydrophilic surface: 65.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.