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IFLAB-ZINC04033737

 MMsINC code: MMs02008826
Type: Neutral
Formula: C19H17ClFN4S+
SMILES:   Clc1ccc(NC(=S)N2CCc3[nH+]c[nH]c3C2c2ccc(F)cc2)cc1
InChI:   InChI=1/C19H16ClFN4S/c20-13-3-7-15(8-4-13)24-19(26)25-10-9-16-17(23-11-22-16)18(25)12-1-5-14(21)6-2-12/h1-8,11,18H,9-10H2,(H,22,23)(H,24,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6205 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: 0.133492  Sterimol/B1: 2.94189  Sterimol/B2: 5.04225  Sterimol/B3: 5.77594
  Sterimol/B4: 6.70399  Sterimol/L: 16.9593 
 
 Surface and Volume Properties
  Accessible surface: 613.669  Positive charged surface: 346.33  Negative charged surface: 267.339  Volume: 348.375
  Hydrophobic surface: 477.89  Hydrophilic surface: 135.779
 
 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


MMs02008827
IFLAB-ZINC04033737