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PUBCHEM-ZINC02043442

 MMsINC code: MMs02864064
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(NC)c1ccc(NCC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-9,17-18H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -3.66707  SlogP: 1.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584811  Sterimol/B1: 2.70348  Sterimol/B2: 3.85607  Sterimol/B3: 4.67776
  Sterimol/B4: 5.40325  Sterimol/L: 16.9227 
 
 Surface and Volume Properties
  Accessible surface: 558.428  Positive charged surface: 314.518  Negative charged surface: 243.91  Volume: 291.875
  Hydrophobic surface: 371.107  Hydrophilic surface: 187.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.