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ALFAAESAR-ZINC02472843

 MMsINC code: MMs00023189
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCCC
InChI:   InChI=1/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.07403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -3.63107  SlogP: 1.67657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691875  Sterimol/B1: 2.52973  Sterimol/B2: 3.58574  Sterimol/B3: 3.66952
  Sterimol/B4: 4.02821  Sterimol/L: 14.7279 
 
 Surface and Volume Properties
  Accessible surface: 435.049  Positive charged surface: 257.85  Negative charged surface: 177.199  Volume: 204.5
  Hydrophobic surface: 280.899  Hydrophilic surface: 154.15
 
 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


MMs00023190
ALFAAESAR-ZINC02472843