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PUBCHEM-ZINC05138822

 MMsINC code: MMs03210828
Type: Neutral
Formula: C11H18N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)C(NC)C)C
InChI:   InChI=1/C11H18N2O3S/c1-8(12-2)11(14)9-4-6-10(7-5-9)13-17(3,15)16/h4-8,11-14H,1-3H3/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.08803  SlogP: 0.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129331  Sterimol/B1: 3.36794  Sterimol/B2: 3.71999  Sterimol/B3: 4.01738
  Sterimol/B4: 4.74162  Sterimol/L: 13.7025 
 
 Surface and Volume Properties
  Accessible surface: 465.946  Positive charged surface: 298.712  Negative charged surface: 167.234  Volume: 239.5
  Hydrophobic surface: 308.589  Hydrophilic surface: 157.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03210829
PUBCHEM-ZINC05138822