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IFLAB-ZINC02700571

 MMsINC code: MMs01996036
Type: Neutral
Formula: C22H26N2O5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(cc1)C
InChI:   InChI=1/C22H26N2O5S2/c1-3-29-22(26)19-16-7-6-8-17(16)30-21(19)23-20(25)15-10-9-14(2)18(13-15)31(27,28)24-11-4-5-12-24/h9-10,13H,3-8,11-12H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=120.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.591 g/mol  logS: -5.22882  SlogP: 3.75866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433888  Sterimol/B1: 2.47789  Sterimol/B2: 3.99767  Sterimol/B3: 4.55872
  Sterimol/B4: 9.97096  Sterimol/L: 19.0119 
 
 Surface and Volume Properties
  Accessible surface: 726.735  Positive charged surface: 460.202  Negative charged surface: 266.532  Volume: 410.625
  Hydrophobic surface: 583.071  Hydrophilic surface: 143.664
 
 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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Ions/Tautomers related molecules: no related molecules available.