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APOLLO-ZINC00154307

 MMsINC code: MMs00044412
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(N)C
InChI:   InChI=1/C9H13NO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,10H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.5177  SlogP: 1.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118228  Sterimol/B1: 1.98921  Sterimol/B2: 3.41884  Sterimol/B3: 3.97892
  Sterimol/B4: 4.49826  Sterimol/L: 12.1378 
 
 Surface and Volume Properties
  Accessible surface: 398.149  Positive charged surface: 218.564  Negative charged surface: 179.585  Volume: 186.5
  Hydrophobic surface: 255.587  Hydrophilic surface: 142.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00044413
APOLLO-ZINC00154307