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ENAMINE-ZINC03287743

 MMsINC code: MMs01351451
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1cccc1CNC(=S)N1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C17H20N2O2S2/c1-20-15-8-12-5-6-19(11-13(12)9-16(15)21-2)17(22)18-10-14-4-3-7-23-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.57902  SlogP: 3.73087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702473  Sterimol/B1: 2.55317  Sterimol/B2: 4.8616  Sterimol/B3: 5.79508
  Sterimol/B4: 6.51213  Sterimol/L: 16.8675 
 
 Surface and Volume Properties
  Accessible surface: 609.838  Positive charged surface: 396.973  Negative charged surface: 212.866  Volume: 323.75
  Hydrophobic surface: 520.612  Hydrophilic surface: 89.226
 
 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.