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ASINEX-ZINC00422800

 MMsINC code: MMs00134530
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CCC(O)=O)c1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C13H15N3O2S/c1-9-5-3-4-6-10(9)12-14-15-13(16(12)2)19-8-7-11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=32.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -4.53787  SlogP: 2.71652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033244  Sterimol/B1: 2.14752  Sterimol/B2: 2.87993  Sterimol/B3: 3.41813
  Sterimol/B4: 6.68996  Sterimol/L: 17.2499 
 
 Surface and Volume Properties
  Accessible surface: 511.047  Positive charged surface: 309.647  Negative charged surface: 201.4  Volume: 258.25
  Hydrophobic surface: 346.327  Hydrophilic surface: 164.72
 
 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


MMs00134531
ASINEX-ZINC00422800