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IBS-ZINC02220928

 MMsINC code: MMs01807097
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2CC)-c2ncccc2)cc1C
InChI:   InChI=1/C19H20ClN5O2S/c1-4-25-18(14-7-5-6-8-21-14)23-24-19(25)28-11-17(26)22-15-9-12(2)13(20)10-16(15)27-3/h5-10H,4,11H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -6.16563  SlogP: 4.32762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133341  Sterimol/B1: 2.47556  Sterimol/B2: 2.514  Sterimol/B3: 3.27615
  Sterimol/B4: 8.47245  Sterimol/L: 21.5458 
 
 Surface and Volume Properties
  Accessible surface: 687.718  Positive charged surface: 429.451  Negative charged surface: 258.267  Volume: 377.625
  Hydrophobic surface: 550.955  Hydrophilic surface: 136.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.