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PUBCHEM-ZINC01412243

 MMsINC code: MMs02802409
Type: Neutral
Formula: C21H27FN2O2S
SMILES:   S1CCC(N2C(CC2=O)c2ccc(F)cc2)(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H27FN2O2S/c22-16-8-6-15(7-9-16)18-14-19(25)24(18)21(10-12-27-13-11-21)20(26)23-17-4-2-1-3-5-17/h6-9,17-18H,1-5,10-14H2,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.523 g/mol  logS: -4.93873  SlogP: 3.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203045  Sterimol/B1: 3.90865  Sterimol/B2: 3.92954  Sterimol/B3: 4.66252
  Sterimol/B4: 7.64572  Sterimol/L: 14.2872 
 
 Surface and Volume Properties
  Accessible surface: 572.425  Positive charged surface: 340.229  Negative charged surface: 189.491  Volume: 364.375
  Hydrophobic surface: 492.382  Hydrophilic surface: 80.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.