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IFLAB-ZINC04033735

 MMsINC code: MMs02008822
Type: Neutral
Formula: C19H17ClFN4S+
SMILES:   Clc1ccccc1NC(=S)N1CCc2[nH+]c[nH]c2C1c1ccc(F)cc1
InChI:   InChI=1/C19H16ClFN4S/c20-14-3-1-2-4-15(14)24-19(26)25-10-9-16-17(23-11-22-16)18(25)12-5-7-13(21)8-6-12/h1-8,11,18H,9-10H2,(H,22,23)(H,24,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.89 g/mol  logS: -6.41039  SlogP: 4.06127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918352  Sterimol/B1: 4.16056  Sterimol/B2: 4.22732  Sterimol/B3: 4.31144
  Sterimol/B4: 7.2703  Sterimol/L: 15.2041 
 
 Surface and Volume Properties
  Accessible surface: 598.986  Positive charged surface: 346.103  Negative charged surface: 252.883  Volume: 348.5
  Hydrophobic surface: 467.71  Hydrophilic surface: 131.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs02008823
IFLAB-ZINC04033735