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COMGENEX-ZINC04926584

 MMsINC code: MMs01170108
Type: Neutral
Formula: C20H30N2O2S
SMILES:   S1CC(N(C(=O)CCCC)C1CCC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H30N2O2S/c1-4-6-13-18(23)22-17(14-25-19(22)10-5-2)20(24)21-15(3)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,4-6,10,13-14H2,1-3H3,(H,21,24)/t15-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -5.23002  SlogP: 4.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151214  Sterimol/B1: 2.46644  Sterimol/B2: 3.2689  Sterimol/B3: 5.71696
  Sterimol/B4: 12.1343  Sterimol/L: 14.756 
 
 Surface and Volume Properties
  Accessible surface: 673.827  Positive charged surface: 449.436  Negative charged surface: 224.39  Volume: 372.625
  Hydrophobic surface: 543.151  Hydrophilic surface: 130.676
 
 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.