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PUBCHEM-ZINC05138685

 MMsINC code: MMs03210676
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)c(N)ccc3)cc1)C
InChI:   InChI=1/C20H18N4O2S/c1-27(25,26)24-14-11-9-13(10-12-14)22-19-15-5-2-3-8-18(15)23-20-16(19)6-4-7-17(20)21/h2-12,24H,21H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=116.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -4.99928  SlogP: 4.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113422  Sterimol/B1: 4.02886  Sterimol/B2: 4.57324  Sterimol/B3: 5.7628
  Sterimol/B4: 6.48848  Sterimol/L: 15.7087 
 
 Surface and Volume Properties
  Accessible surface: 612.742  Positive charged surface: 351.975  Negative charged surface: 255.201  Volume: 342.875
  Hydrophobic surface: 426.843  Hydrophilic surface: 185.899
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.