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ASINEX-ZINC00422578

 MMsINC code: MMs00134386
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1ccccc1CSc1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H16ClN3OS/c1-2-21-16(12-7-9-14(22)10-8-12)19-20-17(21)23-11-13-5-3-4-6-15(13)18/h3-10,22H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=67.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.854 g/mol  logS: -6.65364  SlogP: 5.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040408  Sterimol/B1: 2.43927  Sterimol/B2: 3.43166  Sterimol/B3: 4.36092
  Sterimol/B4: 6.77613  Sterimol/L: 18.7514 
 
 Surface and Volume Properties
  Accessible surface: 582.113  Positive charged surface: 304.635  Negative charged surface: 277.479  Volume: 314.375
  Hydrophobic surface: 449.187  Hydrophilic surface: 132.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.