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ENAMINE-ZINC06788951

 MMsINC code: MMs01698503
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2c(nc1COCC(=O)Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C18H18N2O2S/c1-12-7-8-14(13(2)9-12)19-17(21)10-22-11-18-20-15-5-3-4-6-16(15)23-18/h3-9H,10-11H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.64883  SlogP: 4.33484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354153  Sterimol/B1: 2.30139  Sterimol/B2: 3.82846  Sterimol/B3: 4.02496
  Sterimol/B4: 6.69769  Sterimol/L: 19.006 
 
 Surface and Volume Properties
  Accessible surface: 618.322  Positive charged surface: 361.373  Negative charged surface: 256.949  Volume: 313.5
  Hydrophobic surface: 541.29  Hydrophilic surface: 77.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.