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PUBCHEM-ZINC06845779

 MMsINC code: MMs03873442
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)NCCCO)C)c1ccc(cc1)C
InChI:   InChI=1/C13H20N2O4S/c1-10-4-6-12(7-5-10)20(18,19)15-11(2)13(17)14-8-3-9-16/h4-7,11,15-16H,3,8-9H2,1-2H3,(H,14,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.19579  SlogP: 0.16042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475805  Sterimol/B1: 2.45154  Sterimol/B2: 3.0054  Sterimol/B3: 4.25546
  Sterimol/B4: 7.35268  Sterimol/L: 17.6726 
 
 Surface and Volume Properties
  Accessible surface: 547.855  Positive charged surface: 342.383  Negative charged surface: 205.472  Volume: 275.25
  Hydrophobic surface: 358.058  Hydrophilic surface: 189.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.