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PUBCHEM-ZINC00180063

 MMsINC code: MMs02636873
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1cccc1C(N(O)C(=O)CC)C
InChI:   InChI=1/C9H13NO2S/c1-3-9(11)10(12)7(2)8-5-4-6-13-8/h4-7,12H,3H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.67741  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160564  Sterimol/B1: 2.52118  Sterimol/B2: 3.20357  Sterimol/B3: 4.03682
  Sterimol/B4: 5.38134  Sterimol/L: 12.1508 
 
 Surface and Volume Properties
  Accessible surface: 402.915  Positive charged surface: 232.188  Negative charged surface: 170.727  Volume: 192.875
  Hydrophobic surface: 308.471  Hydrophilic surface: 94.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.