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CHEMDIV-ZINC06780458

 MMsINC code: MMs01021188
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)NCc1occc1)C)C
InChI:   InChI=1/C19H17N3O2S/c1-12-10-13(2)21-19-15(12)16(22-7-3-4-8-22)17(25-19)18(23)20-11-14-6-5-9-24-14/h3-10H,11H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.15859  SlogP: 4.49324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454047  Sterimol/B1: 3.41938  Sterimol/B2: 3.54947  Sterimol/B3: 5.17752
  Sterimol/B4: 7.27618  Sterimol/L: 16.076 
 
 Surface and Volume Properties
  Accessible surface: 598.836  Positive charged surface: 322.385  Negative charged surface: 272.246  Volume: 327
  Hydrophobic surface: 513.189  Hydrophilic surface: 85.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.