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ENAMINE-ZINC03393151

 MMsINC code: MMs01415046
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1ccc(C)c1C(=O)Nc1sc2c(CCCC2)c1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3OS2/c1-12-10-11-26-18(12)20(25)24-21-17(13-6-2-5-9-16(13)27-21)19-22-14-7-3-4-8-15(14)23-19/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -7.48119  SlogP: 5.79236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166215  Sterimol/B1: 2.75615  Sterimol/B2: 3.14831  Sterimol/B3: 4.02658
  Sterimol/B4: 10.1508  Sterimol/L: 15.5474 
 
 Surface and Volume Properties
  Accessible surface: 624.519  Positive charged surface: 357.539  Negative charged surface: 266.98  Volume: 359.25
  Hydrophobic surface: 582.983  Hydrophilic surface: 41.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.