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ASINEX-ZINC00150142

 MMsINC code: MMs00082855
Type: Neutral
Formula: C12H14N4O2S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-10-3-5-11(6-4-10)19(13,17)18/h3-7H,1-2H3,(H2,13,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -3.36319  SlogP: 1.48444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445789  Sterimol/B1: 2.0025  Sterimol/B2: 2.80088  Sterimol/B3: 3.4021
  Sterimol/B4: 6.90486  Sterimol/L: 15.4443 
 
 Surface and Volume Properties
  Accessible surface: 498.703  Positive charged surface: 296.089  Negative charged surface: 202.614  Volume: 244.75
  Hydrophobic surface: 320.064  Hydrophilic surface: 178.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00082856
ASINEX-ZINC00150142