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ASINEX-ZINC04875733

 MMsINC code: MMs00392346
Type: Neutral
Formula: C19H29N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CCC(C)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C19H29N3O3S/c1-14(2)9-10-22(13-17(23)21-15-6-3-4-7-15)18(24)12-20-19(25)16-8-5-11-26-16/h5,8,11,14-15H,3-4,6-7,9-10,12-13H2,1-2H3,(H,20,25)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.525 g/mol  logS: -4.09217  SlogP: 2.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058341  Sterimol/B1: 2.40566  Sterimol/B2: 2.73789  Sterimol/B3: 4.37652
  Sterimol/B4: 12.1421  Sterimol/L: 18.7434 
 
 Surface and Volume Properties
  Accessible surface: 694.792  Positive charged surface: 444.506  Negative charged surface: 250.286  Volume: 374
  Hydrophobic surface: 544.218  Hydrophilic surface: 150.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.