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APOLLO-ZINC01494946

 MMsINC code: MMs00049275
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CCN
InChI:   InChI=1/C9H13NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.25196  SlogP: 0.59127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720991  Sterimol/B1: 2.19537  Sterimol/B2: 3.53426  Sterimol/B3: 3.7179
  Sterimol/B4: 4.09223  Sterimol/L: 13.586 
 
 Surface and Volume Properties
  Accessible surface: 394.927  Positive charged surface: 239.011  Negative charged surface: 155.916  Volume: 186.5
  Hydrophobic surface: 260.603  Hydrophilic surface: 134.324
 
 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


MMs00049276
APOLLO-ZINC01494946