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CHEMDIV-ZINC06839588

 MMsINC code: MMs01045395
Type: Neutral
Formula: C17H15N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)NCc2occc2)C)-c2c1cccc2
InChI:   InChI=1/C17H15N3O4S/c1-20-16-12-6-2-3-7-14(12)25(22,23)10-13(16)15(19-20)17(21)18-9-11-5-4-8-24-11/h2-8H,9-10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.19172  SlogP: 2.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300851  Sterimol/B1: 2.15559  Sterimol/B2: 3.23397  Sterimol/B3: 3.46021
  Sterimol/B4: 8.00958  Sterimol/L: 17.6943 
 
 Surface and Volume Properties
  Accessible surface: 570.032  Positive charged surface: 311.164  Negative charged surface: 258.868  Volume: 307
  Hydrophobic surface: 416.017  Hydrophilic surface: 154.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.