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CHEMDIV-ZINC06810117

 MMsINC code: MMs01037793
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1CCNCC1
InChI:   InChI=1/C17H25N3O4S/c1-13-11-20(12-14(2)24-13)25(22,23)16-5-3-15(4-6-16)17(21)19-9-7-18-8-10-19/h3-6,13-14,18H,7-12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.20026  SlogP: 0.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113217  Sterimol/B1: 2.37607  Sterimol/B2: 2.56813  Sterimol/B3: 6.24205
  Sterimol/B4: 6.40425  Sterimol/L: 15.9829 
 
 Surface and Volume Properties
  Accessible surface: 583.786  Positive charged surface: 418.448  Negative charged surface: 165.338  Volume: 337
  Hydrophobic surface: 417.98  Hydrophilic surface: 165.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01037794
CHEMDIV-ZINC06810117