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CHEMDIV-ZINC06752330

 MMsINC code: MMs01015489
Type: Neutral
Formula: C21H19ClN3S+
SMILES:   Clc1cc(ccc1)Cn1c2c([nH+]c1SCc1ccccc1C)ccnc2
InChI:   InChI=1/C21H18ClN3S/c1-15-5-2-3-7-17(15)14-26-21-24-19-9-10-23-12-20(19)25(21)13-16-6-4-8-18(22)11-16/h2-12H,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.923 g/mol  logS: -6.78321  SlogP: 5.68562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123184  Sterimol/B1: 2.30048  Sterimol/B2: 5.60711  Sterimol/B3: 5.72054
  Sterimol/B4: 6.49474  Sterimol/L: 15.3013 
 
 Surface and Volume Properties
  Accessible surface: 624.96  Positive charged surface: 347.417  Negative charged surface: 277.543  Volume: 364.5
  Hydrophobic surface: 520.514  Hydrophilic surface: 104.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01015490
CHEMDIV-ZINC06752330