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ASINEX-ZINC00422579

 MMsINC code: MMs00134387
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1ccc(cc1)CSc1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H16ClN3OS/c1-2-21-16(13-5-9-15(22)10-6-13)19-20-17(21)23-11-12-3-7-14(18)8-4-12/h3-10,22H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=65.5217 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: 0.0375055  Sterimol/B1: 2.4542  Sterimol/B2: 3.36338  Sterimol/B3: 3.74239
  Sterimol/B4: 6.77083  Sterimol/L: 19.941 
 
 Surface and Volume Properties
  Accessible surface: 587.659  Positive charged surface: 302.709  Negative charged surface: 284.949  Volume: 313
  Hydrophobic surface: 451.135  Hydrophilic surface: 136.524
 
 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.