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MAYBRIDGE-ZINC04335967

 MMsINC code: MMs02168334
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2cc(ccc2nc1\N=C\N(C)C)C(OCC)=O
InChI:   InChI=1/C13H15N3O2S/c1-4-18-12(17)9-5-6-10-11(7-9)19-13(15-10)14-8-16(2)3/h5-8H,4H2,1-3H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.46782  SlogP: 2.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00745191  Sterimol/B1: 2.37686  Sterimol/B2: 2.5142  Sterimol/B3: 2.73683
  Sterimol/B4: 5.434  Sterimol/L: 18.6002 
 
 Surface and Volume Properties
  Accessible surface: 539.906  Positive charged surface: 382.537  Negative charged surface: 157.369  Volume: 260.25
  Hydrophobic surface: 434.263  Hydrophilic surface: 105.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.