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IFLAB-ZINC04519524

 MMsINC code: MMs02058650
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCCO
InChI:   InChI=1/C17H20N2O5S2/c1-12-4-6-13(7-5-12)26(23,24)15(14-3-2-10-25-14)11-19-17(22)16(21)18-8-9-20/h2-7,10,15,20H,8-9,11H2,1H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.71666  SlogP: 0.89172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399601  Sterimol/B1: 2.47549  Sterimol/B2: 3.49646  Sterimol/B3: 4.17489
  Sterimol/B4: 8.51386  Sterimol/L: 18.8313 
 
 Surface and Volume Properties
  Accessible surface: 641.118  Positive charged surface: 381.771  Negative charged surface: 259.347  Volume: 347.5
  Hydrophobic surface: 454.375  Hydrophilic surface: 186.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.