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ENAMINE-ZINC03428555

 MMsINC code: MMs01436074
Type: Neutral
Formula: C23H21N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC=2N=C3N(C=C(C=C3)C)C(=O)C=2)cc1)c1ccc
cc1
InChI:   InChI=1/C23H21N3O4S/c1-17-8-13-22-24-18(14-23(27)26(22)15-17)16-30-20-11-9-19(10-12-20)25(2)31(28,29)21-6-4-3-5-7-21/h3-15H,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -5.38573  SlogP: 3.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048522  Sterimol/B1: 2.54328  Sterimol/B2: 4.73606  Sterimol/B3: 4.98269
  Sterimol/B4: 5.57428  Sterimol/L: 21.653 
 
 Surface and Volume Properties
  Accessible surface: 707.306  Positive charged surface: 396.118  Negative charged surface: 311.188  Volume: 395
  Hydrophobic surface: 588.995  Hydrophilic surface: 118.311
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.