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CHEMSTAR-ZINC01250061

 MMsINC code: MMs01078061
Type: Neutral
Formula: C22H27N3O5S
SMILES:   S(=O)(=O)(N(CC(O)CN1C(=O)C(NC1=O)(C)C)c1cc(ccc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C22H27N3O5S/c1-15-8-10-19(11-9-15)31(29,30)25(17-7-5-6-16(2)12-17)14-18(26)13-24-20(27)22(3,4)23-21(24)28/h5-12,18,26H,13-14H2,1-4H3,(H,23,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -4.96597  SlogP: 2.19004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874103  Sterimol/B1: 2.94125  Sterimol/B2: 3.37964  Sterimol/B3: 5.29599
  Sterimol/B4: 8.64362  Sterimol/L: 18.6884 
 
 Surface and Volume Properties
  Accessible surface: 712.117  Positive charged surface: 425.698  Negative charged surface: 286.419  Volume: 412.75
  Hydrophobic surface: 530.347  Hydrophilic surface: 181.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.