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KEYORGANICS-ZINC01396774

 MMsINC code: MMs02103651
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(C(C)(C)C)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C10H13NO2S/c1-10(2,3)14-8-5-4-7(6-11-8)9(12)13/h4-6H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -2.41043  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869235  Sterimol/B1: 2.3748  Sterimol/B2: 2.78583  Sterimol/B3: 4.87443
  Sterimol/B4: 5.25533  Sterimol/L: 12.704 
 
 Surface and Volume Properties
  Accessible surface: 409.207  Positive charged surface: 243.35  Negative charged surface: 165.857  Volume: 202.25
  Hydrophobic surface: 221.126  Hydrophilic surface: 188.081
 
 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


MMs02103652
KEYORGANICS-ZINC01396774