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APOLLO-ZINC02570232

 MMsINC code: MMs00054484
Type: Neutral
Formula: C19H23Cl2N4S+
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CCCN(CC1)/C(/SC)=N\c1cccnc1
InChI:   InChI=1/C19H22Cl2N4S/c1-26-19(23-17-4-2-7-22-13-17)25-9-3-8-24(10-11-25)14-15-5-6-16(20)12-18(15)21/h2,4-7,12-13H,3,8-11,14H2,1H3/p+1/b23-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.393 g/mol  logS: -4.82604  SlogP: 3.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827401  Sterimol/B1: 2.65741  Sterimol/B2: 2.78272  Sterimol/B3: 4.67695
  Sterimol/B4: 7.36508  Sterimol/L: 19.3049 
 
 Surface and Volume Properties
  Accessible surface: 645.607  Positive charged surface: 383.198  Negative charged surface: 262.408  Volume: 382
  Hydrophobic surface: 571.729  Hydrophilic surface: 73.878
 
 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


MMs00054485
APOLLO-ZINC02570232