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CHEMDIV-ZINC06798777

 MMsINC code: MMs01027136
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCN(CC2)C)cccc3)cc1
InChI:   InChI=1/C20H20ClN3OS/c1-23-10-12-24(13-11-23)20(25)18-19(16-4-2-3-5-17(16)22-18)26-15-8-6-14(21)7-9-15/h2-9,22H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -5.49412  SlogP: 4.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119377  Sterimol/B1: 3.24131  Sterimol/B2: 4.23727  Sterimol/B3: 5.93763
  Sterimol/B4: 6.90693  Sterimol/L: 15.9345 
 
 Surface and Volume Properties
  Accessible surface: 625.817  Positive charged surface: 379.885  Negative charged surface: 243.998  Volume: 358.25
  Hydrophobic surface: 577.502  Hydrophilic surface: 48.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01027137
CHEMDIV-ZINC06798777