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COMGENEX-ZINC04919646

 MMsINC code: MMs01168798
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C20H28N4O2S/c1-5-7-10-15(6-2)18(26)21-14(4)17(25)22-20-24-23-19(27-20)16-11-8-9-13(3)12-16/h8-9,11-12,14-15H,5-7,10H2,1-4H3,(H,21,26)(H,22,24,25)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -7.65632  SlogP: 4.17312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627599  Sterimol/B1: 2.24306  Sterimol/B2: 2.47054  Sterimol/B3: 6.8904
  Sterimol/B4: 8.41387  Sterimol/L: 21.3245 
 
 Surface and Volume Properties
  Accessible surface: 721.179  Positive charged surface: 451.665  Negative charged surface: 269.514  Volume: 385.375
  Hydrophobic surface: 542.638  Hydrophilic surface: 178.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.