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IFLAB-ZINC04377356

 MMsINC code: MMs02050802
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(CC=1OC=C(OC(=O)C(CC)c2ccccc2)C(=O)C=1)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H22N2O4S/c1-4-18(16-8-6-5-7-9-16)21(26)28-20-12-27-17(11-19(20)25)13-29-22-23-14(2)10-15(3)24-22/h5-12,18H,4,13H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -7.13141  SlogP: 4.24714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374552  Sterimol/B1: 2.29448  Sterimol/B2: 3.97841  Sterimol/B3: 4.22948
  Sterimol/B4: 8.55473  Sterimol/L: 19.4318 
 
 Surface and Volume Properties
  Accessible surface: 717.427  Positive charged surface: 408.576  Negative charged surface: 308.851  Volume: 386.375
  Hydrophobic surface: 580.049  Hydrophilic surface: 137.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.