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ANALYTICONDISCOVERY-ZINC05433734

 MMsINC code: MMs00037555
Type: Neutral
Formula: C20H32N2O2S
SMILES:   s1cccc1CNC(=O)CC1CCN(CC1CC)C(=O)CCCCC
InChI:   InChI=1/C20H32N2O2S/c1-3-5-6-9-20(24)22-11-10-17(16(4-2)15-22)13-19(23)21-14-18-8-7-12-25-18/h7-8,12,16-17H,3-6,9-11,13-15H2,1-2H3,(H,21,23)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -4.38667  SlogP: 4.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535602  Sterimol/B1: 2.23597  Sterimol/B2: 3.44618  Sterimol/B3: 4.66975
  Sterimol/B4: 8.1978  Sterimol/L: 21.7741 
 
 Surface and Volume Properties
  Accessible surface: 688.482  Positive charged surface: 477.813  Negative charged surface: 210.67  Volume: 376.625
  Hydrophobic surface: 577.45  Hydrophilic surface: 111.032
 
 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.