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PUBCHEM-ZINC00528098

 MMsINC code: MMs02699946
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(=O)(n1nnc2c1cccc2)c1cc(ccc1OCC)C
InChI:   InChI=1/C15H15N3O3S/c1-3-21-14-9-8-11(2)10-15(14)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.94913  SlogP: 2.37542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996123  Sterimol/B1: 2.4657  Sterimol/B2: 3.74986  Sterimol/B3: 4.03203
  Sterimol/B4: 7.7223  Sterimol/L: 14.1513 
 
 Surface and Volume Properties
  Accessible surface: 492.613  Positive charged surface: 245.955  Negative charged surface: 246.657  Volume: 277.875
  Hydrophobic surface: 361  Hydrophilic surface: 131.613
 
 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.