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ENAMINE-ZINC03591083

 MMsINC code: MMs01518925
Type: Neutral
Formula: C19H18N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1c(cccc1C)CC)cccc2
InChI:   InChI=1/C19H18N4OS2/c1-3-13-8-6-7-12(2)17(13)20-16(24)11-25-18-21-22-19-23(18)14-9-4-5-10-15(14)26-19/h4-10H,3,11H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -7.36277  SlogP: 4.33349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108292  Sterimol/B1: 2.36835  Sterimol/B2: 2.52771  Sterimol/B3: 6.36093
  Sterimol/B4: 6.68675  Sterimol/L: 17.9509 
 
 Surface and Volume Properties
  Accessible surface: 621.094  Positive charged surface: 316.875  Negative charged surface: 304.219  Volume: 351.125
  Hydrophobic surface: 481.972  Hydrophilic surface: 139.122
 
 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.