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IFLAB-ZINC02107494

 MMsINC code: MMs01988390
Type: Neutral
Formula: C26H26N4O6S2
SMILES:   s1cc(nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C)-c1ccc(S(=O)(=O)
N2CCOCC2)cc1
InChI:   InChI=1/C26H26N4O6S2/c1-16(2)22(30-24(32)19-5-3-4-6-20(19)25(30)33)23(31)28-26-27-21(15-37-26)17-7-9-18(10-8-17)38(34,35)29-11-13-36-14-12-29/h3-10,15-16,22H,11-14H2,1-2H3,(H,27,28,31)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=113.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.648 g/mol  logS: -6.7335  SlogP: 3.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462406  Sterimol/B1: 2.71038  Sterimol/B2: 4.04064  Sterimol/B3: 4.61187
  Sterimol/B4: 7.76738  Sterimol/L: 23.1898 
 
 Surface and Volume Properties
  Accessible surface: 810.851  Positive charged surface: 466.355  Negative charged surface: 344.496  Volume: 481.5
  Hydrophobic surface: 611.743  Hydrophilic surface: 199.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.