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ASINEX-ZINC00422408

 MMsINC code: MMs00134279
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccc(cc1)CSc1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H14ClN3OS/c1-20-15(12-4-8-14(21)9-5-12)18-19-16(20)22-10-11-2-6-13(17)7-3-11/h2-9,21H,10H2,1H3

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Potential Energy
Epot(MMFF94)=60.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -6.32643  SlogP: 4.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350223  Sterimol/B1: 2.08458  Sterimol/B2: 3.06593  Sterimol/B3: 4.18712
  Sterimol/B4: 5.78768  Sterimol/L: 19.9526 
 
 Surface and Volume Properties
  Accessible surface: 567.567  Positive charged surface: 293.716  Negative charged surface: 273.851  Volume: 295.375
  Hydrophobic surface: 443.115  Hydrophilic surface: 124.452
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.