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COMGENEX-ZINC06727666

MMsINC code: MMs01195857

Type: Neutral
Formula: C15H22N2O2S
SMILES:   S1C(CC)C(=O)N(CCNC)C1c1ccccc1OC
InChI:   InChI=1/C15H22N2O2S/c1-4-13-14(18)17(10-9-16-2)15(20-13)11-7-5-6-8-12(11)19-3/h5-8,13,15-16H,4,9-10H2,1-3H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -2.79277  SlogP: 2.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255464  Sterimol/B1: 3.7857  Sterimol/B2: 4.26302  Sterimol/B3: 5.52108
  Sterimol/B4: 8.22719  Sterimol/L: 12.8694 
 
 Surface and Volume Properties
  Accessible surface: 550.893  Positive charged surface: 408.768  Negative charged surface: 142.125  Volume: 292.25
  Hydrophobic surface: 448.295  Hydrophilic surface: 102.598
 
 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


MMs01195858
COMGENEX-ZINC06727666