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ASINEX-ZINC00873283

 MMsINC code: MMs00202692
Type: Neutral
Formula: C21H12ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1cc3nc(oc3cc1)-c1cccnc1)cccc2
InChI:   InChI=1/C21H12ClN3O2S/c22-18-14-5-1-2-6-17(14)28-19(18)20(26)24-13-7-8-16-15(10-13)25-21(27-16)12-4-3-9-23-11-12/h1-11H,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.865 g/mol  logS: -7.80004  SlogP: 6.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786377  Sterimol/B1: 2.89549  Sterimol/B2: 2.94775  Sterimol/B3: 3.15236
  Sterimol/B4: 6.68315  Sterimol/L: 21.202 
 
 Surface and Volume Properties
  Accessible surface: 646.805  Positive charged surface: 337.791  Negative charged surface: 302.777  Volume: 348.75
  Hydrophobic surface: 557.679  Hydrophilic surface: 89.126
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.