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PUBCHEM-ZINC00967939

 MMsINC code: MMs02746099
Type: Neutral
Formula: C12H20N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1O)C(O)CNC(C)C)C
InChI:   InChI=1/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.368 g/mol  logS: -1.05329  SlogP: 0.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916506  Sterimol/B1: 2.22456  Sterimol/B2: 4.45537  Sterimol/B3: 4.72492
  Sterimol/B4: 5.44511  Sterimol/L: 13.7323 
 
 Surface and Volume Properties
  Accessible surface: 515.385  Positive charged surface: 310.563  Negative charged surface: 204.821  Volume: 263.625
  Hydrophobic surface: 297.085  Hydrophilic surface: 218.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02746100
PUBCHEM-ZINC00967939