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ASINEX-ZINC01355688

 MMsINC code: MMs00244140
Type: Neutral
Formula: C19H16ClN3O3S
SMILES:   Clc1ccc(cc1)-c1n(C)c(SCC(=O)Nc2cc3OCOc3cc2)nc1
InChI:   InChI=1/C19H16ClN3O3S/c1-23-15(12-2-4-13(20)5-3-12)9-21-19(23)27-10-18(24)22-14-6-7-16-17(8-14)26-11-25-16/h2-9H,10-11H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.874 g/mol  logS: -6.58725  SlogP: 4.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734644  Sterimol/B1: 2.06567  Sterimol/B2: 2.11342  Sterimol/B3: 3.17424
  Sterimol/B4: 5.95867  Sterimol/L: 23.5019 
 
 Surface and Volume Properties
  Accessible surface: 641.661  Positive charged surface: 378.798  Negative charged surface: 262.863  Volume: 350.625
  Hydrophobic surface: 494.073  Hydrophilic surface: 147.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.