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ENAMINE-ZINC03491105

 MMsINC code: MMs01471312
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)c1nnc(n1C)C
InChI:   InChI=1/C20H18N4OS/c1-13-22-23-20(24(13)2)26-19(14-8-4-3-5-9-14)18(25)16-12-21-17-11-7-6-10-15(16)17/h3-12,19,21H,1-2H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.64987  SlogP: 4.77582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117947  Sterimol/B1: 3.02505  Sterimol/B2: 4.17277  Sterimol/B3: 5.77703
  Sterimol/B4: 6.81602  Sterimol/L: 17.422 
 
 Surface and Volume Properties
  Accessible surface: 607.336  Positive charged surface: 348.456  Negative charged surface: 253.338  Volume: 345.75
  Hydrophobic surface: 490.464  Hydrophilic surface: 116.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.