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ENAMINE-ZINC06113274

 MMsINC code: MMs01657520
Type: Neutral
Formula: C20H23NO3S
SMILES:   s1c2c(cc1C(OC(C(=O)NCCC=1CCCCC=1)C)=O)cccc2
InChI:   InChI=1/C20H23NO3S/c1-14(19(22)21-12-11-15-7-3-2-4-8-15)24-20(23)18-13-16-9-5-6-10-17(16)25-18/h5-7,9-10,13-14H,2-4,8,11-12H2,1H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -5.88709  SlogP: 4.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333944  Sterimol/B1: 2.12225  Sterimol/B2: 2.50223  Sterimol/B3: 4.62355
  Sterimol/B4: 7.00386  Sterimol/L: 21.3555 
 
 Surface and Volume Properties
  Accessible surface: 660.558  Positive charged surface: 401.178  Negative charged surface: 254.201  Volume: 348.875
  Hydrophobic surface: 549.998  Hydrophilic surface: 110.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.