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NANOSIN-ZINC04661911

 MMsINC code: MMs02209263
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1c(ccc1C(O)=O)CN(C)C
InChI:   InChI=1/C8H11NO2S/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.18532  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617052  Sterimol/B1: 2.05657  Sterimol/B2: 2.36664  Sterimol/B3: 3.70038
  Sterimol/B4: 5.39061  Sterimol/L: 12.1003 
 
 Surface and Volume Properties
  Accessible surface: 378.909  Positive charged surface: 254.419  Negative charged surface: 124.49  Volume: 170.125
  Hydrophobic surface: 270.156  Hydrophilic surface: 108.753
 
 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: no related molecules available.