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IFLAB-ZINC04033738

 MMsINC code: MMs02008828
Type: Neutral
Formula: C20H19ClFN4S+
SMILES:   Clc1cccc(NC(=S)N2CCc3[nH+]c[nH]c3C2c2ccc(F)cc2)c1C
InChI:   InChI=1/C20H18ClFN4S/c1-12-15(21)3-2-4-16(12)25-20(27)26-10-9-17-18(24-11-23-17)19(26)13-5-7-14(22)8-6-13/h2-8,11,19H,9-10H2,1H3,(H,23,24)(H,25,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.917 g/mol  logS: -6.57086  SlogP: 4.36969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887035  Sterimol/B1: 3.78245  Sterimol/B2: 4.07158  Sterimol/B3: 4.32726
  Sterimol/B4: 7.69813  Sterimol/L: 15.4426 
 
 Surface and Volume Properties
  Accessible surface: 629.848  Positive charged surface: 365.148  Negative charged surface: 264.7  Volume: 367.375
  Hydrophobic surface: 498.027  Hydrophilic surface: 131.821
 
 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


MMs02008829
IFLAB-ZINC04033738