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ASINEX-ZINC04848335

 MMsINC code: MMs00378721
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H28N4O3S/c1-14(2)16-5-7-17(8-6-16)25(13-19(27)23-15(3)4)20(28)10-9-18(26)24-21-22-11-12-29-21/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,23,27)(H,22,24,26)

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Potential Energy
Epot(MMFF94)=86.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.04397  SlogP: 3.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538642  Sterimol/B1: 2.29133  Sterimol/B2: 2.61932  Sterimol/B3: 4.86712
  Sterimol/B4: 10.5092  Sterimol/L: 20.3652 
 
 Surface and Volume Properties
  Accessible surface: 751.748  Positive charged surface: 500.371  Negative charged surface: 251.377  Volume: 406.5
  Hydrophobic surface: 534.262  Hydrophilic surface: 217.486
 
 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.