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IBS-ZINC00524875

 MMsINC code: MMs01746118
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1ccc(OCC)cc1
InChI:   InChI=1/C15H12N4O2S/c1-2-20-11-7-5-10(6-8-11)13-16-17-15-19(13)18-14(22-15)12-4-3-9-21-12/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -6.23038  SlogP: 3.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794223  Sterimol/B1: 2.48289  Sterimol/B2: 2.58905  Sterimol/B3: 3.39687
  Sterimol/B4: 7.87311  Sterimol/L: 16.5734 
 
 Surface and Volume Properties
  Accessible surface: 545.137  Positive charged surface: 276.999  Negative charged surface: 268.138  Volume: 278.5
  Hydrophobic surface: 424.065  Hydrophilic surface: 121.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.