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ASINEX-ZINC04937949

 MMsINC code: MMs00406109
Type: Neutral
Formula: C18H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCN1CCOCC1)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C18H29N3O4S/c1-15-5-6-17(13-16(15)2)21(26(3,23)24)14-18(22)19-7-4-8-20-9-11-25-12-10-20/h5-6,13H,4,7-12,14H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -2.80999  SlogP: 0.90794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729817  Sterimol/B1: 2.26293  Sterimol/B2: 3.28119  Sterimol/B3: 4.87811
  Sterimol/B4: 9.40497  Sterimol/L: 18.7675 
 
 Surface and Volume Properties
  Accessible surface: 684.376  Positive charged surface: 500.643  Negative charged surface: 183.733  Volume: 367.625
  Hydrophobic surface: 575.227  Hydrophilic surface: 109.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00406110
ASINEX-ZINC04937949