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ASINEX-ZINC04264595

 MMsINC code: MMs00322168
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S(=O)(=O)(N1CCN(C1)C(=O)CN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O4S/c1-14-2-4-15(5-3-14)24(21,22)19-7-6-18(13-19)16(20)12-17-8-10-23-11-9-17/h2-5H,6-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -1.88265  SlogP: 0.11762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905921  Sterimol/B1: 2.23489  Sterimol/B2: 3.00489  Sterimol/B3: 4.75336
  Sterimol/B4: 8.56401  Sterimol/L: 16.1484 
 
 Surface and Volume Properties
  Accessible surface: 605.631  Positive charged surface: 430.122  Negative charged surface: 175.509  Volume: 323
  Hydrophobic surface: 498.708  Hydrophilic surface: 106.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00322169
ASINEX-ZINC04264595