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COMGENEX-ZINC04239810

 MMsINC code: MMs01130964
Type: Tautomer
Formula: C11H17NO3S
SMILES:   S(Oc1ccc(cc1)CNC(C)C)(=O)(=O)C
InChI:   InChI=1/C11H17NO3S/c1-9(2)12-8-10-4-6-11(7-5-10)15-16(3,13)14/h4-7,9,12H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -2.05327  SlogP: 1.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474764  Sterimol/B1: 2.05425  Sterimol/B2: 2.97674  Sterimol/B3: 3.34264
  Sterimol/B4: 5.5469  Sterimol/L: 15.1163 
 
 Surface and Volume Properties
  Accessible surface: 470.345  Positive charged surface: 275.38  Negative charged surface: 194.965  Volume: 227.625
  Hydrophobic surface: 327.307  Hydrophilic surface: 143.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01130963
COMGENEX-ZINC04239810