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ASINEX-ZINC01381491

 MMsINC code: MMs00253271
Type: Neutral
Formula: C18H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1C(CCCC1C)C)NC(=O)c1ccccc1
InChI:   InChI=1/C18H22N4O2S2/c1-12-7-6-8-13(2)22(12)15(23)11-25-18-21-20-17(26-18)19-16(24)14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,19,20,24)/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.532 g/mol  logS: -6.39137  SlogP: 3.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238689  Sterimol/B1: 2.63342  Sterimol/B2: 3.21169  Sterimol/B3: 3.45103
  Sterimol/B4: 6.55751  Sterimol/L: 20.4565 
 
 Surface and Volume Properties
  Accessible surface: 645.075  Positive charged surface: 362.567  Negative charged surface: 282.508  Volume: 354
  Hydrophobic surface: 467.503  Hydrophilic surface: 177.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.