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PUBCHEM-ZINC04527454

 MMsINC code: MMs03128448
Type: Neutral
Formula: C21H32N2O3S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1CC(C)C)C(=O)NCCCCC
InChI:   InChI=1/C21H32N2O3S/c1-5-6-7-12-22-20(24)18-14-27-19(13-15(2)3)23(18)21(25)16-8-10-17(26-4)11-9-16/h8-11,15,18-19H,5-7,12-14H2,1-4H3,(H,22,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -5.78826  SlogP: 3.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338963  Sterimol/B1: 3.59293  Sterimol/B2: 3.74778  Sterimol/B3: 5.09576
  Sterimol/B4: 6.02656  Sterimol/L: 20.5314 
 
 Surface and Volume Properties
  Accessible surface: 679.797  Positive charged surface: 489.242  Negative charged surface: 190.555  Volume: 391.25
  Hydrophobic surface: 529.227  Hydrophilic surface: 150.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.