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PUBCHEM-ZINC01072000

 MMsINC code: MMs02764061
Type: Neutral
Formula: C23H23N3O3S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)N(Cc1ccc(OC)cc1)CCc1ccccc1
InChI:   InChI=1/C23H23N3O3S2/c1-17-8-13-21-22(25-30-24-21)23(17)31(27,28)26(15-14-18-6-4-3-5-7-18)16-19-9-11-20(29-2)12-10-19/h3-13H,14-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.587 g/mol  logS: -5.61631  SlogP: 4.70829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108609  Sterimol/B1: 2.29576  Sterimol/B2: 2.48588  Sterimol/B3: 5.85822
  Sterimol/B4: 11.0563  Sterimol/L: 16.7012 
 
 Surface and Volume Properties
  Accessible surface: 668.987  Positive charged surface: 399.233  Negative charged surface: 269.753  Volume: 407.625
  Hydrophobic surface: 531.018  Hydrophilic surface: 137.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.