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IFLAB-ZINC04033735

 MMsINC code: MMs02008823
Type: Tautomer
Formula: C19H16ClFN4S
SMILES:   Clc1ccccc1NC(=S)N1CCc2nc[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)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.882 g/mol  logS: -6.43478  SlogP: 4.64217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125675  Sterimol/B1: 3.46449  Sterimol/B2: 4.03434  Sterimol/B3: 4.48471
  Sterimol/B4: 6.81462  Sterimol/L: 14.4567 
 
 Surface and Volume Properties
  Accessible surface: 589.657  Positive charged surface: 319.534  Negative charged surface: 270.123  Volume: 336.625
  Hydrophobic surface: 500.632  Hydrophilic surface: 89.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02008822
IFLAB-ZINC04033735