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ENAMINE-ZINC02726443

 MMsINC code: MMs01286854
Type: Neutral
Formula: C22H25N3O6S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)
C
InChI:   InChI=1/C22H25N3O6S2/c1-12(2)19(24-20(26)13-8-14(30-3)10-15(9-13)31-4)21(27)25-22-23-17-7-6-16(33(5,28)29)11-18(17)32-22/h6-12,19H,1-5H3,(H,24,26)(H,23,25,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=112.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.589 g/mol  logS: -5.78649  SlogP: 3.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421263  Sterimol/B1: 2.33798  Sterimol/B2: 3.8188  Sterimol/B3: 4.16039
  Sterimol/B4: 10.0829  Sterimol/L: 22.6572 
 
 Surface and Volume Properties
  Accessible surface: 773.655  Positive charged surface: 471.097  Negative charged surface: 302.558  Volume: 432
  Hydrophobic surface: 564.75  Hydrophilic surface: 208.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.