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PEAKDALE-ZINC01502647

 MMsINC code: MMs02612826
Type: Neutral
Formula: C17H23N3O4S
SMILES:   S(=O)(=O)(C)c1cc2cc(n(c2cc1)C)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C17H23N3O4S/c1-19-15-4-3-14(25(2,22)23)11-13(15)12-16(19)17(21)18-5-6-20-7-9-24-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.454 g/mol  logS: -2.1979  SlogP: 1.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027214  Sterimol/B1: 2.04873  Sterimol/B2: 2.48426  Sterimol/B3: 3.93259
  Sterimol/B4: 7.82111  Sterimol/L: 18.879 
 
 Surface and Volume Properties
  Accessible surface: 626.029  Positive charged surface: 432.547  Negative charged surface: 188.345  Volume: 331
  Hydrophobic surface: 499.288  Hydrophilic surface: 126.741
 
 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


MMs02612827
PEAKDALE-ZINC01502647