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NCID-ZINC00403990

 MMsINC code: MMs02216662
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CC
InChI:   InChI=1/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(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)=0.382834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -2.60063  SlogP: 0.89637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848444  Sterimol/B1: 2.54737  Sterimol/B2: 3.46453  Sterimol/B3: 3.61621
  Sterimol/B4: 3.61986  Sterimol/L: 12.3664 
 
 Surface and Volume Properties
  Accessible surface: 374.069  Positive charged surface: 203  Negative charged surface: 171.069  Volume: 167.375
  Hydrophobic surface: 219.904  Hydrophilic surface: 154.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02216663
NCID-ZINC00403990