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ASINEX-ZINC00039087

 MMsINC code: MMs00062347
Type: Neutral
Formula: C11H12N4O2S
SMILES:   Sc1nnnn1CC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C11H12N4O2S/c16-10(17)6-9(8-4-2-1-3-5-8)7-15-11(18)12-13-14-15/h1-5,9H,6-7H2,(H,16,17)(H,12,14,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -2.43088  SlogP: 1.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236138  Sterimol/B1: 2.56742  Sterimol/B2: 3.84442  Sterimol/B3: 4.12747
  Sterimol/B4: 6.52806  Sterimol/L: 12.7508 
 
 Surface and Volume Properties
  Accessible surface: 454.295  Positive charged surface: 215.221  Negative charged surface: 205.375  Volume: 232.875
  Hydrophobic surface: 269.012  Hydrophilic surface: 185.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00062348
ASINEX-ZINC00039087