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ASINEX-ZINC04294295

 MMsINC code: MMs00323137
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C11H11N3O2S/c1-14-10(8-5-3-2-4-6-8)12-13-11(14)17-7-9(15)16/h2-6H,7H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -4.18203  SlogP: 2.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111827  Sterimol/B1: 1.98643  Sterimol/B2: 2.10501  Sterimol/B3: 2.80011
  Sterimol/B4: 5.96306  Sterimol/L: 16.2569 
 
 Surface and Volume Properties
  Accessible surface: 451.784  Positive charged surface: 259.141  Negative charged surface: 192.643  Volume: 224.25
  Hydrophobic surface: 280.484  Hydrophilic surface: 171.3
 
 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


MMs00323138
ASINEX-ZINC04294295