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PUBCHEM-ZINC00964319

 MMsINC code: MMs02745640
Type: Neutral
Formula: C22H31FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCC(C)C
InChI:   InChI=1/C22H31FN2O2S/c1-15(2)11-12-24-20(26)19-14-28-22(16-7-4-3-5-8-16)25(19)21(27)17-9-6-10-18(23)13-17/h6,9-10,13,15-16,19,22H,3-5,7-8,11-12,14H2,1-2H3,(H,24,26)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=275.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.64781  SlogP: 4.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931325  Sterimol/B1: 2.41991  Sterimol/B2: 4.75792  Sterimol/B3: 6.31005
  Sterimol/B4: 6.61567  Sterimol/L: 17.2396 
 
 Surface and Volume Properties
  Accessible surface: 659.93  Positive charged surface: 434.857  Negative charged surface: 225.074  Volume: 388.125
  Hydrophobic surface: 536.758  Hydrophilic surface: 123.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.