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ENAMINE-ZINC03885122

 MMsINC code: MMs01527013
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(=O)(=O)(N)c1ccc(OCC)cc1
InChI:   InChI=1/C8H11NO3S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.75967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.98908  SlogP: 0.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511322  Sterimol/B1: 2.89019  Sterimol/B2: 3.17288  Sterimol/B3: 3.4963
  Sterimol/B4: 4.067  Sterimol/L: 13.0926 
 
 Surface and Volume Properties
  Accessible surface: 390.134  Positive charged surface: 223.606  Negative charged surface: 166.527  Volume: 175.25
  Hydrophobic surface: 229.13  Hydrophilic surface: 161.004
 
 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


MMs01527014
ENAMINE-ZINC03885122