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COMGENEX-ZINC04589976

 MMsINC code: MMs01150298
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(Cc1ccccc1C#N)c1ncc(n1CC(O)c1ccccc1)CO
InChI:   InChI=1/C20H19N3O2S/c21-10-16-8-4-5-9-17(16)14-26-20-22-11-18(13-24)23(20)12-19(25)15-6-2-1-3-7-15/h1-9,11,19,24-25H,12-14H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.11438  SlogP: 4.16768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715617  Sterimol/B1: 2.58414  Sterimol/B2: 4.18856  Sterimol/B3: 4.59514
  Sterimol/B4: 10.0138  Sterimol/L: 16.4396 
 
 Surface and Volume Properties
  Accessible surface: 635.202  Positive charged surface: 373.829  Negative charged surface: 261.373  Volume: 349.5
  Hydrophobic surface: 450.251  Hydrophilic surface: 184.951
 
 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: no related molecules available.