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ASINEX-ZINC04848368

 MMsINC code: MMs00378752
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(CC)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H28N4O3S/c1-5-21(3,4)24-18(27)14-25(16-8-6-15(2)7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.54251  SlogP: 3.50822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683224  Sterimol/B1: 2.96313  Sterimol/B2: 3.03497  Sterimol/B3: 4.81222
  Sterimol/B4: 9.27561  Sterimol/L: 20.5409 
 
 Surface and Volume Properties
  Accessible surface: 721.27  Positive charged surface: 475.077  Negative charged surface: 246.193  Volume: 405.25
  Hydrophobic surface: 546.257  Hydrophilic surface: 175.013
 
 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.