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CHEMSTAR-ZINC04555381

 MMsINC code: MMs01118918
Type: Neutral
Formula: C22H20ClN3OS
SMILES:   Clc1ccc(NC(=O)c2c3CCN(Cc3sc2\N=C\c2ccccc2)C)cc1
InChI:   InChI=1/C22H20ClN3OS/c1-26-12-11-18-19(14-26)28-22(24-13-15-5-3-2-4-6-15)20(18)21(27)25-17-9-7-16(23)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,25,27)/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.941 g/mol  logS: -6.18715  SlogP: 5.65867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437061  Sterimol/B1: 3.08703  Sterimol/B2: 3.62876  Sterimol/B3: 3.81116
  Sterimol/B4: 11.7837  Sterimol/L: 17.2274 
 
 Surface and Volume Properties
  Accessible surface: 676.315  Positive charged surface: 390.605  Negative charged surface: 285.71  Volume: 380.5
  Hydrophobic surface: 615.217  Hydrophilic surface: 61.098
 
 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: 1
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Ions/Tautomers related molecules


MMs01118919
CHEMSTAR-ZINC04555381