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ASINEX-ZINC04848344

 MMsINC code: MMs00378728
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c1ccccc1C
InChI:   InChI=1/C20H26N4O3S/c1-14-7-5-6-8-15(14)24(13-17(26)23-20(2,3)4)18(27)10-9-16(25)22-19-21-11-12-28-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.02729  SlogP: 3.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100188  Sterimol/B1: 1.969  Sterimol/B2: 3.43732  Sterimol/B3: 6.82412
  Sterimol/B4: 8.11893  Sterimol/L: 19.0828 
 
 Surface and Volume Properties
  Accessible surface: 691.466  Positive charged surface: 444.094  Negative charged surface: 247.372  Volume: 386
  Hydrophobic surface: 522.75  Hydrophilic surface: 168.716
 
 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.