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PUBCHEM-ZINC06512033

 MMsINC code: MMs03776901
Type: Neutral
Formula: C18H15N4O2S+
SMILES:   s1c2[N+]3=C(NC(=O)c2c(C)c1C)C(C(=O)C3)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H14N4O2S/c1-8-9(2)25-18-13(8)17(24)21-16-14(12(23)7-22(16)18)15-19-10-5-3-4-6-11(10)20-15/h3-6,14H,7H2,1-2H3,(H,19,20)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -4.93558  SlogP: 2.39364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998063  Sterimol/B1: 2.23777  Sterimol/B2: 3.79648  Sterimol/B3: 4.3813
  Sterimol/B4: 7.61718  Sterimol/L: 16.2202 
 
 Surface and Volume Properties
  Accessible surface: 565.933  Positive charged surface: 316.489  Negative charged surface: 249.444  Volume: 309
  Hydrophobic surface: 411.601  Hydrophilic surface: 154.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.