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ENAMINE-ZINC03452423

 MMsINC code: MMs01451609
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S(CCCc1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H16N2O3S/c1-2-5-13(6-3-1)7-4-10-24-18-20-19-17(23-18)14-8-9-15-16(11-14)22-12-21-15/h1-3,5-6,8-9,11H,4,7,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -6.96129  SlogP: 4.19017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222472  Sterimol/B1: 3.5938  Sterimol/B2: 3.72768  Sterimol/B3: 3.73596
  Sterimol/B4: 3.79027  Sterimol/L: 21.9806 
 
 Surface and Volume Properties
  Accessible surface: 616.095  Positive charged surface: 353.722  Negative charged surface: 262.372  Volume: 314.25
  Hydrophobic surface: 452.691  Hydrophilic surface: 163.404
 
 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.