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ASINEX-ZINC04998000

 MMsINC code: MMs00427282
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)CNC(=O)c1occc1
InChI:   InChI=1/C18H18N4O3S/c1-2-22-16(11-19-17(24)15-9-6-10-25-15)20-21-18(22)26-12-14(23)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -5.42441  SlogP: 3.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470134  Sterimol/B1: 2.21766  Sterimol/B2: 3.39632  Sterimol/B3: 4.20909
  Sterimol/B4: 8.68777  Sterimol/L: 20.4338 
 
 Surface and Volume Properties
  Accessible surface: 647.426  Positive charged surface: 347.587  Negative charged surface: 299.839  Volume: 343.25
  Hydrophobic surface: 460.856  Hydrophilic surface: 186.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.