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ENAMINE-ZINC03493746

 MMsINC code: MMs01472697
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC)N(c1ccccc1OC)C2=O
InChI:   InChI=1/C19H20N2O2S2/c1-3-24-19-20-17-16(12-8-4-7-11-15(12)25-17)18(22)21(19)13-9-5-6-10-14(13)23-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -6.38857  SlogP: 5.03644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140725  Sterimol/B1: 2.54792  Sterimol/B2: 4.71702  Sterimol/B3: 5.1303
  Sterimol/B4: 9.20705  Sterimol/L: 14.4905 
 
 Surface and Volume Properties
  Accessible surface: 616.108  Positive charged surface: 421.052  Negative charged surface: 195.056  Volume: 342.375
  Hydrophobic surface: 544.061  Hydrophilic surface: 72.047
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.