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ASINEX-ZINC04893227

 MMsINC code: MMs00396736
Type: Neutral
Formula: C17H18N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(C)C(=O)C1CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H18N4O2S2/c1-10-4-5-12(11(2)8-10)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)=80.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.489 g/mol  logS: -5.14385  SlogP: 3.35004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287593  Sterimol/B1: 2.69057  Sterimol/B2: 3.52887  Sterimol/B3: 4.29548
  Sterimol/B4: 6.0716  Sterimol/L: 19.5358 
 
 Surface and Volume Properties
  Accessible surface: 617.68  Positive charged surface: 349.922  Negative charged surface: 267.758  Volume: 332.125
  Hydrophobic surface: 474.129  Hydrophilic surface: 143.551
 
 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.