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PUBCHEM-ZINC00745948

 MMsINC code: MMs02736433
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S1CC(N(C(=O)C2CC2)C1CCC)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H30N2O2S/c1-3-7-19-23(21(25)17-12-13-17)18(14-26-19)20(24)22-15(2)10-11-16-8-5-4-6-9-16/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3,(H,22,24)/t15-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -4.56255  SlogP: 3.60407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061496  Sterimol/B1: 2.35169  Sterimol/B2: 2.36855  Sterimol/B3: 5.31041
  Sterimol/B4: 7.56751  Sterimol/L: 19.0569 
 
 Surface and Volume Properties
  Accessible surface: 669.516  Positive charged surface: 433.592  Negative charged surface: 235.923  Volume: 383.125
  Hydrophobic surface: 523.811  Hydrophilic surface: 145.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.