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ENAMINE-ZINC03223791

 MMsINC code: MMs01314937
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCCN1C(=O)C2C(C3c4c(C2c2c3cccc2)
cccc4)C1=O)=O
InChI:   InChI=1/C29H26N2O6S/c1-30(2)38(35,36)18-13-11-17(12-14-18)29(34)37-16-15-31-27(32)25-23-19-7-3-4-8-20(19)24(26(25)28(31)33)22-10-6-5-9-21(22)23/h3-14,23-26H,15-16H2,1-2H3/t23-,24+,25-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=153.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -5.44852  SlogP: 2.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118116  Sterimol/B1: 2.44834  Sterimol/B2: 3.46926  Sterimol/B3: 6.01417
  Sterimol/B4: 9.69484  Sterimol/L: 18.5216 
 
 Surface and Volume Properties
  Accessible surface: 759.17  Positive charged surface: 467.882  Negative charged surface: 291.288  Volume: 474.25
  Hydrophobic surface: 610.496  Hydrophilic surface: 148.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.