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ASINEX-ZINC00911452

 MMsINC code: MMs00216614
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1ccc(NCC(O)CSc2nc3CCCCc3cc2C#N)cc1
InChI:   InChI=1/C19H20ClN3OS/c20-15-5-7-16(8-6-15)22-11-17(24)12-25-19-14(10-21)9-13-3-1-2-4-18(13)23-19/h5-9,17,22,24H,1-4,11-12H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -5.02169  SlogP: 4.05052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170072  Sterimol/B1: 2.72794  Sterimol/B2: 3.45617  Sterimol/B3: 5.68432
  Sterimol/B4: 6.29871  Sterimol/L: 18.9015 
 
 Surface and Volume Properties
  Accessible surface: 653.394  Positive charged surface: 378.172  Negative charged surface: 275.222  Volume: 345.625
  Hydrophobic surface: 490.766  Hydrophilic surface: 162.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.