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IFLAB-ZINC05256501

 MMsINC code: MMs02086111
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1ccc(NC(=O)N2CCn3c(ccc3)C2c2sccc2)cc1
InChI:   InChI=1/C18H16ClN3OS/c19-13-5-7-14(8-6-13)20-18(23)22-11-10-21-9-1-3-15(21)17(22)16-4-2-12-24-16/h1-9,12,17H,10-11H2,(H,20,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -4.03795  SlogP: 5.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187269  Sterimol/B1: 2.26599  Sterimol/B2: 3.31573  Sterimol/B3: 5.74515
  Sterimol/B4: 7.58268  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 579.995  Positive charged surface: 284.278  Negative charged surface: 295.716  Volume: 321.75
  Hydrophobic surface: 530.18  Hydrophilic surface: 49.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.