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CHEMDIV-ZINC06798802

 MMsINC code: MMs01027165
Type: Ionized
Formula: C21H23ClN3OS+
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC[NH+](CC2)C)cc(cc3)C)cc1
InChI:   InChI=1/C21H22ClN3OS/c1-14-3-8-17-18(13-14)23-19(21(26)25-11-9-24(2)10-12-25)20(17)27-16-6-4-15(22)5-7-16/h3-8,13,23H,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.954 g/mol  logS: -5.94365  SlogP: 3.25142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109458  Sterimol/B1: 2.24962  Sterimol/B2: 3.83835  Sterimol/B3: 4.48147
  Sterimol/B4: 10.8223  Sterimol/L: 16.6658 
 
 Surface and Volume Properties
  Accessible surface: 661.266  Positive charged surface: 414.758  Negative charged surface: 244.851  Volume: 381.5
  Hydrophobic surface: 565.652  Hydrophilic surface: 95.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01027164
CHEMDIV-ZINC06798802