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IBS-ZINC04523271

 MMsINC code: MMs01886674
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(CC=C)C(=O)C1CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C18H18N4O2S2/c1-3-9-22-16(24)14(26-18(22)21-17-19-8-10-25-17)11-15(23)20-13-6-4-12(2)5-7-13/h3-8,10,14H,1,9,11H2,2H3,(H,20,23)/b21-18+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -5.47961  SlogP: 3.59782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333114  Sterimol/B1: 2.86941  Sterimol/B2: 3.21751  Sterimol/B3: 4.68778
  Sterimol/B4: 5.23577  Sterimol/L: 19.5389 
 
 Surface and Volume Properties
  Accessible surface: 624.662  Positive charged surface: 338.511  Negative charged surface: 286.151  Volume: 346.25
  Hydrophobic surface: 450.554  Hydrophilic surface: 174.108
 
 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.