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NIH-ZINC00528624

 MMsINC code: MMs02521904
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(=O)(n1nnc2c1cccc2)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C15H15N3O3S/c1-3-21-15-9-8-12(10-11(15)2)22(19,20)18-14-7-5-4-6-13(14)16-17-18/h4-10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.63568  SlogP: 2.37542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108509  Sterimol/B1: 2.90897  Sterimol/B2: 4.24027  Sterimol/B3: 4.84411
  Sterimol/B4: 5.62475  Sterimol/L: 15.4795 
 
 Surface and Volume Properties
  Accessible surface: 533.522  Positive charged surface: 273.293  Negative charged surface: 260.228  Volume: 280.125
  Hydrophobic surface: 394.733  Hydrophilic surface: 138.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.