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ENAMINE-ZINC02457736

 MMsINC code: MMs01251264
Type: Neutral
Formula: C15H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H20N2O5S/c1-12-2-4-13(5-3-12)23(21,22)17-10-8-16(9-11-17)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=40.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -1.74746  SlogP: 0.69272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806534  Sterimol/B1: 2.53856  Sterimol/B2: 2.56108  Sterimol/B3: 5.43793
  Sterimol/B4: 6.49841  Sterimol/L: 17.9601 
 
 Surface and Volume Properties
  Accessible surface: 569.964  Positive charged surface: 357.105  Negative charged surface: 212.859  Volume: 302.375
  Hydrophobic surface: 388.672  Hydrophilic surface: 181.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01251265
ENAMINE-ZINC02457736