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ASINEX-ZINC00207943

 MMsINC code: MMs00092513
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1[nH]c2cccnc2n1
InChI:   InChI=1/C14H18N4OS/c1-10-4-3-7-18(8-10)12(19)9-20-14-16-11-5-2-6-15-13(11)17-14/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -4.42914  SlogP: 2.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223865  Sterimol/B1: 2.62277  Sterimol/B2: 3.49813  Sterimol/B3: 3.64942
  Sterimol/B4: 4.93005  Sterimol/L: 17.603 
 
 Surface and Volume Properties
  Accessible surface: 535.579  Positive charged surface: 367.86  Negative charged surface: 167.719  Volume: 273.375
  Hydrophobic surface: 368.397  Hydrophilic surface: 167.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.