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ENAMINE-ZINC03327223

 MMsINC code: MMs01374142
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   s1c2c(nc1\C=C/1\SCC(=O)N\1CC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H17N3O2S2/c1-13-6-8-14(9-7-13)21-17(24)11-23-19(25)12-26-20(23)10-18-22-15-4-2-3-5-16(15)27-18/h2-10H,11-12H2,1H3,(H,21,24)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -6.18035  SlogP: 4.11722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161193  Sterimol/B1: 2.37373  Sterimol/B2: 4.13835  Sterimol/B3: 4.58677
  Sterimol/B4: 6.71806  Sterimol/L: 14.8778 
 
 Surface and Volume Properties
  Accessible surface: 549.957  Positive charged surface: 316.236  Negative charged surface: 233.721  Volume: 344.625
  Hydrophobic surface: 416.161  Hydrophilic surface: 133.796
 
 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.