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IBS-ZINC02448955

 MMsINC code: MMs01867846
Type: Neutral
Formula: C19H22ClN4S+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C19H21ClN4S/c1-13-14(2)25-19-17(13)18(21-12-22-19)24-9-7-23(8-10-24)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.932 g/mol  logS: -5.78973  SlogP: 3.13304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727177  Sterimol/B1: 2.44237  Sterimol/B2: 3.55075  Sterimol/B3: 4.07508
  Sterimol/B4: 7.82192  Sterimol/L: 18.6839 
 
 Surface and Volume Properties
  Accessible surface: 610.768  Positive charged surface: 373.493  Negative charged surface: 233.915  Volume: 354.875
  Hydrophobic surface: 518.25  Hydrophilic surface: 92.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01867847
IBS-ZINC02448955