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ENAMINE-ZINC03257155

 MMsINC code: MMs01334195
Type: Neutral
Formula: C23H26N4O5S2
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1oc(nn1)-c1cc(S(=O)(=O)N(CC)CC
)ccc1
InChI:   InChI=1/C23H26N4O5S2/c1-5-27(6-2)34(30,31)20-12-8-10-18(14-20)22-25-26-23(32-22)33-16(4)21(29)24-19-11-7-9-17(13-19)15(3)28/h7-14,16H,5-6H2,1-4H3,(H,24,29)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.616 g/mol  logS: -8.17894  SlogP: 4.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350968  Sterimol/B1: 2.42983  Sterimol/B2: 3.07387  Sterimol/B3: 5.79488
  Sterimol/B4: 7.58147  Sterimol/L: 24.5229 
 
 Surface and Volume Properties
  Accessible surface: 795.356  Positive charged surface: 432.778  Negative charged surface: 362.578  Volume: 450.125
  Hydrophobic surface: 514.538  Hydrophilic surface: 280.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.