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ASINEX-ZINC04848369

 MMsINC code: MMs00378753
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NC(CC)(C)C
InChI:   InChI=1/C21H28N4O3S/c1-4-21(2,3)24-18(27)15-25(14-16-8-6-5-7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,27)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=88.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.01263  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432823  Sterimol/B1: 3.1173  Sterimol/B2: 3.38818  Sterimol/B3: 3.46441
  Sterimol/B4: 9.64097  Sterimol/L: 20.4963 
 
 Surface and Volume Properties
  Accessible surface: 713.531  Positive charged surface: 459.626  Negative charged surface: 253.904  Volume: 402.75
  Hydrophobic surface: 532.37  Hydrophilic surface: 181.161
 
 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.