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ASINEX-ZINC00527079

 MMsINC code: MMs00138064
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(ccn1)C
InChI:   InChI=1/C13H12N2O2S/c1-9-5-6-14-13(15-9)18-8-10-3-2-4-11(7-10)12(16)17/h2-7H,8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=28.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.96157  SlogP: 3.04192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630431  Sterimol/B1: 2.25183  Sterimol/B2: 3.73785  Sterimol/B3: 4.95611
  Sterimol/B4: 5.49811  Sterimol/L: 15.8865 
 
 Surface and Volume Properties
  Accessible surface: 494.855  Positive charged surface: 296.482  Negative charged surface: 198.372  Volume: 240.5
  Hydrophobic surface: 334.656  Hydrophilic surface: 160.199
 
 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


MMs00138065
ASINEX-ZINC00527079