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ASINEX-ZINC00904573

 MMsINC code: MMs00214211
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(CC(=O)N)c1nnc(n1CCc1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C18H18N4O2S/c19-16(24)12-25-18-21-20-17(14-6-8-15(23)9-7-14)22(18)11-10-13-4-2-1-3-5-13/h1-9,23H,10-12H2,(H2,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.93217  SlogP: 2.73717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205518  Sterimol/B1: 2.41614  Sterimol/B2: 2.50423  Sterimol/B3: 3.09706
  Sterimol/B4: 11.3359  Sterimol/L: 16.5036 
 
 Surface and Volume Properties
  Accessible surface: 596.905  Positive charged surface: 336.774  Negative charged surface: 260.131  Volume: 327.5
  Hydrophobic surface: 374.183  Hydrophilic surface: 222.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.