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CHEMDIV-ZINC06806446

 MMsINC code: MMs01033782
Type: Neutral
Formula: C10H15NO2S
SMILES:   s1c(ccc1C(O)=O)CNC(C)(C)C
InChI:   InChI=1/C10H15NO2S/c1-10(2,3)11-6-7-4-5-8(14-7)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.036  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858757  Sterimol/B1: 2.66473  Sterimol/B2: 2.93115  Sterimol/B3: 4.04388
  Sterimol/B4: 4.88003  Sterimol/L: 13.3786 
 
 Surface and Volume Properties
  Accessible surface: 436  Positive charged surface: 247.087  Negative charged surface: 188.913  Volume: 207
  Hydrophobic surface: 260.668  Hydrophilic surface: 175.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.