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PUBCHEM-ZINC04858717

 MMsINC code: MMs03179288
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(=O)(=O)(N)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C9H13NO3S/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12/h4-6H,3H2,1-2H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -2.14955  SlogP: 1.04112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571755  Sterimol/B1: 2.89868  Sterimol/B2: 3.14056  Sterimol/B3: 3.3261
  Sterimol/B4: 5.23123  Sterimol/L: 13.078 
 
 Surface and Volume Properties
  Accessible surface: 420.096  Positive charged surface: 252.963  Negative charged surface: 167.133  Volume: 191.5
  Hydrophobic surface: 263.477  Hydrophilic surface: 156.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03179289
PUBCHEM-ZINC04858717