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NCID-ZINC05848434

 MMsINC code: MMs02507242
Type: Neutral
Formula: C35H27N3O4S2
SMILES:   S(=O)(=O)(NC(c1ccccc1)(c1n(S(=O)(=O)c2ccccc2)c2c(c1)cccc2)c1
[nH]c2c(c1)cccc2)c1ccccc1
InChI:   InChI=1/C35H27N3O4S2/c39-43(40,29-18-6-2-7-19-29)37-35(28-16-4-1-5-17-28,33-24-26-14-10-12-22-31(26)36-33)34-25-27-15-11-13-23-32(27)38(34)44(41,42)30-20-8-3-9-21-30/h1-25,36-37H/t35-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.75 g/mol  logS: -9.35316  SlogP: 6.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345883  Sterimol/B1: 2.39995  Sterimol/B2: 3.25852  Sterimol/B3: 7.48004
  Sterimol/B4: 10.0578  Sterimol/L: 16.5685 
 
 Surface and Volume Properties
  Accessible surface: 726.343  Positive charged surface: 367.685  Negative charged surface: 351.738  Volume: 539
  Hydrophobic surface: 655.017  Hydrophilic surface: 71.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.