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ENAMINE-ZINC02679230

MMsINC code: MMs01285315

Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2CCCCc2c2c1ncnc2Oc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C19H18N2O3S/c1-2-23-19(22)12-6-5-7-13(10-12)24-17-16-14-8-3-4-9-15(14)25-18(16)21-11-20-17/h5-7,10-11H,2-4,8-9H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -6.44439  SlogP: 4.53904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879517  Sterimol/B1: 2.8682  Sterimol/B2: 4.17498  Sterimol/B3: 5.71846
  Sterimol/B4: 5.90706  Sterimol/L: 18.1301 
 
 Surface and Volume Properties
  Accessible surface: 616.726  Positive charged surface: 411.105  Negative charged surface: 200.333  Volume: 327.125
  Hydrophobic surface: 488.226  Hydrophilic surface: 128.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.