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IFLAB-ZINC02690868

 MMsINC code: MMs01993853
Type: Neutral
Formula: C22H24N2O5S2
SMILES:   S(C)c1ccc(cc1)C1NC(=O)N\C(=C\S(=O)(=O)c2ccc(cc2)C)\C1C(OCC)=
O
InChI:   InChI=1/C22H24N2O5S2/c1-4-29-21(25)19-18(13-31(27,28)17-11-5-14(2)6-12-17)23-22(26)24-20(19)15-7-9-16(30-3)10-8-15/h5-13,19-20H,4H2,1-3H3,(H2,23,24,26)/b18-13+/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=94.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.575 g/mol  logS: -5.7814  SlogP: 3.66092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166042  Sterimol/B1: 3.1952  Sterimol/B2: 4.26289  Sterimol/B3: 4.51931
  Sterimol/B4: 7.57498  Sterimol/L: 16.3429 
 
 Surface and Volume Properties
  Accessible surface: 629.578  Positive charged surface: 370.097  Negative charged surface: 259.48  Volume: 407.375
  Hydrophobic surface: 426.365  Hydrophilic surface: 203.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.