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PUBCHEM-ZINC06534889

 MMsINC code: MMs03786186
Type: Neutral
Formula: C20H20ClN3S
SMILES:   Clc1cc(ccc1)CNCCc1ccc(\N=C(/N)\c2sccc2)cc1
InChI:   InChI=1/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.92 g/mol  logS: -5.66646  SlogP: 5.03717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253591  Sterimol/B1: 2.46692  Sterimol/B2: 3.35565  Sterimol/B3: 3.64369
  Sterimol/B4: 5.67373  Sterimol/L: 22.149 
 
 Surface and Volume Properties
  Accessible surface: 671.7  Positive charged surface: 345.896  Negative charged surface: 325.804  Volume: 356.5
  Hydrophobic surface: 599.622  Hydrophilic surface: 72.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03786187
PUBCHEM-ZINC06534889