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ASINEX-ZINC04893232

MMsINC code: MMs00396738

Type: Neutral
Formula: C17H18N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(C)C(=O)C1CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C17H18N4O2S2/c1-10-4-5-12(8-11(10)2)19-14(22)9-13-15(23)21(3)17(25-13)20-16-18-6-7-24-16/h4-8,13H,9H2,1-3H3,(H,19,22)/b20-17+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.489 g/mol  logS: -5.4573  SlogP: 3.35004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415312  Sterimol/B1: 2.59626  Sterimol/B2: 3.28705  Sterimol/B3: 4.84905
  Sterimol/B4: 4.92048  Sterimol/L: 19.4889 
 
 Surface and Volume Properties
  Accessible surface: 612.976  Positive charged surface: 346.811  Negative charged surface: 266.165  Volume: 335.375
  Hydrophobic surface: 461.729  Hydrophilic surface: 151.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.