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CHEMDIV-ZINC02960118

 MMsINC code: MMs00898608
Type: Neutral
Formula: C22H26N4O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CCCC(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N4O4S/c1-30-18-11-9-17(10-12-18)25-13-15-26(16-14-25)22(27)8-4-7-21-23-19-5-2-3-6-20(19)31(28,29)24-21/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.54 g/mol  logS: -4.03635  SlogP: 2.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369206  Sterimol/B1: 2.18601  Sterimol/B2: 4.03739  Sterimol/B3: 5.38499
  Sterimol/B4: 6.25187  Sterimol/L: 22.7654 
 
 Surface and Volume Properties
  Accessible surface: 726.967  Positive charged surface: 485.239  Negative charged surface: 241.728  Volume: 403.375
  Hydrophobic surface: 569.484  Hydrophilic surface: 157.483
 
 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: 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.