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CHEMDIV-ZINC04799511

 MMsINC code: MMs00957620
Type: Neutral
Formula: C26H27N5O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(S(=O)(=O)N2CCN(
CC2)C)c1C
InChI:   InChI=1/C26H27N5O5S2/c1-18-24(38(34,35)31-14-12-29(2)13-15-31)23-25(37-18)27-17-30(26(23)33)16-22(32)28-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=141.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.664 g/mol  logS: -5.99957  SlogP: 3.53922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643156  Sterimol/B1: 2.23933  Sterimol/B2: 3.64283  Sterimol/B3: 5.68109
  Sterimol/B4: 8.93585  Sterimol/L: 22.7446 
 
 Surface and Volume Properties
  Accessible surface: 827.345  Positive charged surface: 524.181  Negative charged surface: 303.164  Volume: 484.75
  Hydrophobic surface: 693.416  Hydrophilic surface: 133.929
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957621
CHEMDIV-ZINC04799511