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PUBCHEM-ZINC00744041

 MMsINC code: MMs02735900
Type: Neutral
Formula: C29H32N4O4S
SMILES:   S(=O)(=O)(N(CC(C)C)CC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C)c
1ccc(OC)cc1
InChI:   InChI=1/C29H32N4O4S/c1-21(2)19-32(38(35,36)26-16-14-25(37-4)15-17-26)20-29(34)30-28-18-27(23-8-6-5-7-9-23)31-33(28)24-12-10-22(3)11-13-24/h5-18,21H,19-20H2,1-4H3,(H,30,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.665 g/mol  logS: -7.41027  SlogP: 5.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191452  Sterimol/B1: 2.26236  Sterimol/B2: 3.84168  Sterimol/B3: 6.31799
  Sterimol/B4: 13.2879  Sterimol/L: 15.6843 
 
 Surface and Volume Properties
  Accessible surface: 826.531  Positive charged surface: 497.61  Negative charged surface: 328.92  Volume: 507.125
  Hydrophobic surface: 706.622  Hydrophilic surface: 119.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.