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ASINEX-ZINC00779342

 MMsINC code: MMs00159235
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2)n1Cc1ccccc1
InChI:   InChI=1/C19H20N4OS2/c24-17(22-10-4-5-11-22)14-26-19-21-20-18(16-9-6-12-25-16)23(19)13-15-7-2-1-3-8-15/h1-3,6-9,12H,4-5,10-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.1956  SlogP: 4.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511693  Sterimol/B1: 2.34337  Sterimol/B2: 2.35499  Sterimol/B3: 4.99199
  Sterimol/B4: 8.92692  Sterimol/L: 18.1404 
 
 Surface and Volume Properties
  Accessible surface: 635.778  Positive charged surface: 377.042  Negative charged surface: 258.736  Volume: 356.375
  Hydrophobic surface: 533.642  Hydrophilic surface: 102.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.