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ASINEX-ZINC00536937

 MMsINC code: MMs00138539
Type: Neutral
Formula: C11H14N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1-c1ccccc1O)C)N(C)C
InChI:   InChI=1/C11H14N4O3S/c1-8-12-11(9-6-4-5-7-10(9)16)15(13-8)19(17,18)14(2)3/h4-7,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.324 g/mol  logS: -2.18935  SlogP: 0.61362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174044  Sterimol/B1: 2.19052  Sterimol/B2: 2.95368  Sterimol/B3: 4.18546
  Sterimol/B4: 7.88982  Sterimol/L: 12.7666 
 
 Surface and Volume Properties
  Accessible surface: 488.482  Positive charged surface: 330.242  Negative charged surface: 158.239  Volume: 245.5
  Hydrophobic surface: 377.174  Hydrophilic surface: 111.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.