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IBS-ZINC02307894

 MMsINC code: MMs01828779
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S1CCN(CC1)C(C(=O)Nc1c2cc(OC)ccc2[nH]c1C(OCC)=O)C
InChI:   InChI=1/C19H25N3O4S/c1-4-26-19(24)17-16(14-11-13(25-3)5-6-15(14)20-17)21-18(23)12(2)22-7-9-27-10-8-22/h5-6,11-12,20H,4,7-10H2,1-3H3,(H,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.15493  SlogP: 2.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703988  Sterimol/B1: 2.70651  Sterimol/B2: 3.31794  Sterimol/B3: 4.67856
  Sterimol/B4: 10.3371  Sterimol/L: 16.948 
 
 Surface and Volume Properties
  Accessible surface: 664.281  Positive charged surface: 477.045  Negative charged surface: 182.687  Volume: 367.875
  Hydrophobic surface: 484.429  Hydrophilic surface: 179.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01828780
IBS-ZINC02307894