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CHEMDIV-ZINC05025962

 MMsINC code: MMs00979724
Type: Neutral
Formula: C21H26ClN3O2S
SMILES:   Clc1cc2c(nc3c(CCCC3)c2SCC(=O)NCCN2CCOCC2)cc1
InChI:   InChI=1/C21H26ClN3O2S/c22-15-5-6-19-17(13-15)21(16-3-1-2-4-18(16)24-19)28-14-20(26)23-7-8-25-9-11-27-12-10-25/h5-6,13H,1-4,7-12,14H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.977 g/mol  logS: -5.17986  SlogP: 3.30744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386208  Sterimol/B1: 2.92056  Sterimol/B2: 3.51659  Sterimol/B3: 4.37365
  Sterimol/B4: 9.70236  Sterimol/L: 18.6487 
 
 Surface and Volume Properties
  Accessible surface: 697.198  Positive charged surface: 481.605  Negative charged surface: 211.159  Volume: 388
  Hydrophobic surface: 594.622  Hydrophilic surface: 102.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00979725
CHEMDIV-ZINC05025962