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ASINEX-ZINC04939105

 MMsINC code: MMs00406477
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S1c2n(N=C1C(Oc1ccccc1)CC)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H16N4O2S/c1-3-14(23-12-7-5-4-6-8-12)16-20-21-15(18-19-17(21)24-16)13-9-10-22-11(13)2/h4-10,14H,3H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -6.61906  SlogP: 3.97142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937082  Sterimol/B1: 2.20734  Sterimol/B2: 2.9788  Sterimol/B3: 5.79108
  Sterimol/B4: 6.85345  Sterimol/L: 16.0243 
 
 Surface and Volume Properties
  Accessible surface: 591.542  Positive charged surface: 298.202  Negative charged surface: 293.34  Volume: 312.375
  Hydrophobic surface: 487.41  Hydrophilic surface: 104.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.