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ASINEX-ZINC04731890

 MMsINC code: MMs00367220
Type: Neutral
Formula: C19H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C2CC(=O)N(C2)C(C)C)cc1
InChI:   InChI=1/C19H27N3O4S/c1-14(2)22-13-15(12-18(22)23)19(24)20-16-6-8-17(9-7-16)27(25,26)21-10-4-3-5-11-21/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,20,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -2.76292  SlogP: 2.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338877  Sterimol/B1: 2.40527  Sterimol/B2: 3.49451  Sterimol/B3: 4.8313
  Sterimol/B4: 5.27068  Sterimol/L: 20.7288 
 
 Surface and Volume Properties
  Accessible surface: 660.504  Positive charged surface: 444.852  Negative charged surface: 215.652  Volume: 366.625
  Hydrophobic surface: 501.966  Hydrophilic surface: 158.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.