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PUBCHEM-ZINC04253155

 MMsINC code: MMs03107563
Type: Neutral
Formula: C20H17N3O3S2
SMILES:   s1c2c(nc1C(=O)\N=C/1\Sc3cc(ccc3N\1CC)C(OCC)=O)cccc2
InChI:   InChI=1/C20H17N3O3S2/c1-3-23-14-10-9-12(19(25)26-4-2)11-16(14)28-20(23)22-17(24)18-21-13-7-5-6-8-15(13)27-18/h5-11H,3-4H2,1-2H3/b22-20+

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Potential Energy
Epot(MMFF94)=124.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -5.91453  SlogP: 4.6014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783024  Sterimol/B1: 2.28716  Sterimol/B2: 2.38211  Sterimol/B3: 6.4637
  Sterimol/B4: 8.23996  Sterimol/L: 19.1392 
 
 Surface and Volume Properties
  Accessible surface: 657.557  Positive charged surface: 353.063  Negative charged surface: 304.494  Volume: 362.625
  Hydrophobic surface: 460.159  Hydrophilic surface: 197.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.