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ENAMINE-ZINC03234323

 MMsINC code: MMs01320850
Type: Neutral
Formula: C23H26N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O3S/c1-17-6-10-20(11-7-17)27-22(16-18(2)25-27)24-23(28)19-8-12-21(13-9-19)31(29,30)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=107.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.552 g/mol  logS: -5.27506  SlogP: 3.91604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461725  Sterimol/B1: 1.969  Sterimol/B2: 3.93262  Sterimol/B3: 4.10237
  Sterimol/B4: 11.2092  Sterimol/L: 18.1794 
 
 Surface and Volume Properties
  Accessible surface: 728.928  Positive charged surface: 428.877  Negative charged surface: 300.051  Volume: 408.875
  Hydrophobic surface: 631.294  Hydrophilic surface: 97.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.