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CHEMBRIDGE-ZINC04196728

 MMsINC code: MMs00765920
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1CC=C)CNC(=O)c1ccccc1C
InChI:   InChI=1/C21H27N5O2S/c1-3-12-26-18(13-22-20(28)17-11-7-4-8-15(17)2)24-25-21(26)29-14-19(27)23-16-9-5-6-10-16/h3-4,7-8,11,16H,1,5-6,9-10,12-14H2,2H3,(H,22,28)(H,23,27)

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Potential Energy
Epot(MMFF94)=67.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -5.34502  SlogP: 3.38622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567788  Sterimol/B1: 2.72597  Sterimol/B2: 3.81815  Sterimol/B3: 5.85337
  Sterimol/B4: 6.58444  Sterimol/L: 21.6831 
 
 Surface and Volume Properties
  Accessible surface: 726.999  Positive charged surface: 462.09  Negative charged surface: 264.909  Volume: 398.5
  Hydrophobic surface: 532.117  Hydrophilic surface: 194.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.