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PUBCHEM-ZINC03029735

 MMsINC code: MMs02982840
Type: Neutral
Formula: C19H19N3OS
SMILES:   S1CC(N=C1c1cccnc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C19H19N3OS/c23-18(17-12-24-19(22-17)14-7-4-10-20-11-14)21-16-9-3-6-13-5-1-2-8-15(13)16/h1-2,4-5,7-8,10-11,16-17H,3,6,9,12H2,(H,21,23)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -4.56443  SlogP: 3.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372573  Sterimol/B1: 2.49807  Sterimol/B2: 3.11708  Sterimol/B3: 3.92881
  Sterimol/B4: 7.80985  Sterimol/L: 16.8441 
 
 Surface and Volume Properties
  Accessible surface: 588.046  Positive charged surface: 380.245  Negative charged surface: 207.801  Volume: 323.125
  Hydrophobic surface: 490.793  Hydrophilic surface: 97.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.