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ENAMINE-ZINC03313979

 MMsINC code: MMs01365740
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccc(N2CCCCC2)cc1)=O
InChI:   InChI=1/C19H22N2O3S/c1-14-9-12-25-18(14)19(23)24-13-17(22)20-15-5-7-16(8-6-15)21-10-3-2-4-11-21/h5-9,12H,2-4,10-11,13H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.41174  SlogP: 3.84232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019803  Sterimol/B1: 2.9505  Sterimol/B2: 3.48621  Sterimol/B3: 3.63491
  Sterimol/B4: 5.97067  Sterimol/L: 20.8448 
 
 Surface and Volume Properties
  Accessible surface: 636.496  Positive charged surface: 402.41  Negative charged surface: 234.086  Volume: 340.625
  Hydrophobic surface: 547.762  Hydrophilic surface: 88.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.