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CHEMDIV-ZINC04919771

 MMsINC code: MMs00967279
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1OCC)c1cccnc1
InChI:   InChI=1/C19H23N3O4S/c1-2-26-18-10-4-3-9-17(18)21-19(23)15-7-6-12-22(14-15)27(24,25)16-8-5-11-20-13-16/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -2.72318  SlogP: 2.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060077  Sterimol/B1: 2.34156  Sterimol/B2: 2.94339  Sterimol/B3: 5.07839
  Sterimol/B4: 7.96832  Sterimol/L: 18.3603 
 
 Surface and Volume Properties
  Accessible surface: 650.174  Positive charged surface: 433.573  Negative charged surface: 216.601  Volume: 357.25
  Hydrophobic surface: 525.209  Hydrophilic surface: 124.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.