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ASINEX-ZINC04943972

 MMsINC code: MMs00408548
Type: Neutral
Formula: C10H15NO2S
SMILES:   s1cccc1CNC(OC(C)(C)C)=O
InChI:   InChI=1/C10H15NO2S/c1-10(2,3)13-9(12)11-7-8-5-4-6-14-8/h4-6H,7H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.39613  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895081  Sterimol/B1: 2.37343  Sterimol/B2: 2.60924  Sterimol/B3: 4.17602
  Sterimol/B4: 5.13495  Sterimol/L: 14.0691 
 
 Surface and Volume Properties
  Accessible surface: 442.356  Positive charged surface: 261.683  Negative charged surface: 180.673  Volume: 209
  Hydrophobic surface: 334.519  Hydrophilic surface: 107.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.