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CHEMBRIDGE-ZINC04908461

 MMsINC code: MMs00810723
Type: Neutral
Formula: C18H20ClFN3S+
SMILES:   Clc1cc(NC(=S)NCC[NH+]2CCc3c(C2)cccc3)ccc1F
InChI:   InChI=1/C18H19ClFN3S/c19-16-11-15(5-6-17(16)20)22-18(24)21-8-10-23-9-7-13-3-1-2-4-14(13)12-23/h1-6,11H,7-10,12H2,(H2,21,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.896 g/mol  logS: -5.49937  SlogP: 2.67307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345581  Sterimol/B1: 3.31065  Sterimol/B2: 3.35194  Sterimol/B3: 4.30421
  Sterimol/B4: 5.43365  Sterimol/L: 20.2922 
 
 Surface and Volume Properties
  Accessible surface: 627.541  Positive charged surface: 341.914  Negative charged surface: 285.628  Volume: 338.875
  Hydrophobic surface: 515.833  Hydrophilic surface: 111.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00810724
CHEMBRIDGE-ZINC04908461