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PUBCHEM-ZINC01164152

 MMsINC code: MMs02781483
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H25FN2O3S/c1-16-10-12-19(13-11-16)28(26,27)24(14-17-6-2-5-9-20(17)22)15-21(25)23-18-7-3-4-8-18/h2,5-6,9-13,18H,3-4,7-8,14-15H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.96373  SlogP: 3.65022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899688  Sterimol/B1: 2.38526  Sterimol/B2: 2.5466  Sterimol/B3: 5.15291
  Sterimol/B4: 10.4786  Sterimol/L: 15.1833 
 
 Surface and Volume Properties
  Accessible surface: 637.376  Positive charged surface: 400.382  Negative charged surface: 236.995  Volume: 378.625
  Hydrophobic surface: 559.943  Hydrophilic surface: 77.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.