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IBS-ZINC02330736

 MMsINC code: MMs01834360
Type: Neutral
Formula: C16H16N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(OCCC)cc1)-c1occc1
InChI:   InChI=1/C16H16N4O2S/c1-2-9-21-13-7-5-12(6-8-13)11-17-20-15(18-19-16(20)23)14-4-3-10-22-14/h3-8,10-11H,2,9H2,1H3,(H,19,23)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -6.33672  SlogP: 3.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680034  Sterimol/B1: 2.43468  Sterimol/B2: 4.93945  Sterimol/B3: 5.57009
  Sterimol/B4: 6.91385  Sterimol/L: 17.2537 
 
 Surface and Volume Properties
  Accessible surface: 606.077  Positive charged surface: 332.05  Negative charged surface: 274.027  Volume: 307.75
  Hydrophobic surface: 460.31  Hydrophilic surface: 145.767
 
 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.