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ENAMINE-ZINC07007514

 MMsINC code: MMs01720067
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1C)-c1cc(ccc1)C
InChI:   InChI=1/C20H18N4OS/c1-13-6-5-7-14(10-13)19-22-23-20(24(19)2)26-12-18(25)16-11-21-17-9-4-3-8-15(16)17/h3-11,21H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -7.04926  SlogP: 4.60602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570843  Sterimol/B1: 2.36501  Sterimol/B2: 2.55465  Sterimol/B3: 2.89225
  Sterimol/B4: 6.72871  Sterimol/L: 20.9349 
 
 Surface and Volume Properties
  Accessible surface: 629.377  Positive charged surface: 351.349  Negative charged surface: 272.881  Volume: 343.75
  Hydrophobic surface: 482.375  Hydrophilic surface: 147.002
 
 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.