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ENAMINE-ZINC03269555

 MMsINC code: MMs01341627
Type: Neutral
Formula: C19H18N3O3S-
SMILES:   S(CC(=O)[O-])c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3S/c1-25-16-9-7-15(8-10-16)18-20-21-19(26-13-17(23)24)22(18)12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=67.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -6.32223  SlogP: 2.30477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747925  Sterimol/B1: 2.69015  Sterimol/B2: 3.48751  Sterimol/B3: 4.52865
  Sterimol/B4: 9.14385  Sterimol/L: 17.5439 
 
 Surface and Volume Properties
  Accessible surface: 630.268  Positive charged surface: 344.871  Negative charged surface: 285.397  Volume: 343.75
  Hydrophobic surface: 455.007  Hydrophilic surface: 175.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01341628
ENAMINE-ZINC03269555