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CHEMDIV-ZINC06914849

 MMsINC code: MMs01060636
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c2CCc3c(onc3C(=O)N3CCN(CC3)c3ccccc3)-c2cc1
InChI:   InChI=1/C20H19N3O2S/c24-20(23-11-9-22(10-12-23)14-4-2-1-3-5-14)18-16-6-7-17-15(8-13-26-17)19(16)25-21-18/h1-5,8,13H,6-7,9-12H2

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Potential Energy
Epot(MMFF94)=170.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.51563  SlogP: 3.46404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349744  Sterimol/B1: 2.60677  Sterimol/B2: 3.31679  Sterimol/B3: 4.62666
  Sterimol/B4: 5.65306  Sterimol/L: 18.872 
 
 Surface and Volume Properties
  Accessible surface: 603.519  Positive charged surface: 366.718  Negative charged surface: 236.801  Volume: 334.75
  Hydrophobic surface: 542.605  Hydrophilic surface: 60.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.