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APOLLO-ZINC02570232

 MMsINC code: MMs00054485
Type: Tautomer
Formula: C19H22Cl2N4S
SMILES:   Clc1cc(Cl)ccc1CN1CCCN(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/b23-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.385 g/mol  logS: -4.85043  SlogP: 5.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158172  Sterimol/B1: 2.85011  Sterimol/B2: 4.95051  Sterimol/B3: 6.08254
  Sterimol/B4: 7.41355  Sterimol/L: 14.7933 
 
 Surface and Volume Properties
  Accessible surface: 600.437  Positive charged surface: 368.099  Negative charged surface: 232.338  Volume: 373.25
  Hydrophobic surface: 551.393  Hydrophilic surface: 49.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00054484
APOLLO-ZINC02570232