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CHEMDIV-ZINC03650394

 MMsINC code: MMs00913962
Type: Neutral
Formula: C22H26N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(S(=O)(=O)N2CCCCC2)c1C
InChI:   InChI=1/C22H26N4O5S2/c1-3-31-17-9-7-16(8-10-17)24-18(27)13-25-14-23-21-19(22(25)28)20(15(2)32-21)33(29,30)26-11-5-4-6-12-26/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=84.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.605 g/mol  logS: -5.30187  SlogP: 3.38412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858023  Sterimol/B1: 2.52128  Sterimol/B2: 4.87793  Sterimol/B3: 6.75664
  Sterimol/B4: 6.9408  Sterimol/L: 21.2232 
 
 Surface and Volume Properties
  Accessible surface: 742.653  Positive charged surface: 477.504  Negative charged surface: 265.149  Volume: 428
  Hydrophobic surface: 582.014  Hydrophilic surface: 160.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.