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MAYBRIDGE-ZINC00159065

 MMsINC code: MMs02143695
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(C)c1ncc(n1Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H12N2O2S/c1-17-12-13-7-10(11(15)16)14(12)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=25.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.39647  SlogP: 2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128236  Sterimol/B1: 2.92142  Sterimol/B2: 3.36262  Sterimol/B3: 3.80022
  Sterimol/B4: 7.47001  Sterimol/L: 11.8108 
 
 Surface and Volume Properties
  Accessible surface: 437.175  Positive charged surface: 262.148  Negative charged surface: 175.027  Volume: 229.75
  Hydrophobic surface: 304.565  Hydrophilic surface: 132.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02143696
MAYBRIDGE-ZINC00159065