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CHEMBRIDGE-ZINC02313037

 MMsINC code: MMs00706945
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C18H22N2O3S/c1-2-3-10-23-15-6-4-14(5-7-15)13-16-17(21)19-18(24-16)20-8-11-22-12-9-20/h4-7,13H,2-3,8-12H2,1H3/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.4655  SlogP: 3.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238509  Sterimol/B1: 2.90772  Sterimol/B2: 3.34817  Sterimol/B3: 3.95927
  Sterimol/B4: 5.45408  Sterimol/L: 21.2785 
 
 Surface and Volume Properties
  Accessible surface: 622.873  Positive charged surface: 445.634  Negative charged surface: 177.24  Volume: 331.625
  Hydrophobic surface: 481.49  Hydrophilic surface: 141.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.