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CHEMBLOCK-ZINC04626177

 MMsINC code: MMs00566155
Type: Tautomer
Formula: C20H19N3S2
SMILES:   s1c(C)c(cc1C)-c1nc([nH]c1-c1cc(sc1C)C)-c1cccnc1
InChI:   InChI=1/C20H19N3S2/c1-11-8-16(13(3)24-11)18-19(17-9-12(2)25-14(17)4)23-20(22-18)15-6-5-7-21-10-15/h5-10H,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.525 g/mol  logS: -6.76804  SlogP: 6.16238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093031  Sterimol/B1: 2.15033  Sterimol/B2: 2.24033  Sterimol/B3: 5.86031
  Sterimol/B4: 9.91645  Sterimol/L: 15.2328 
 
 Surface and Volume Properties
  Accessible surface: 603.509  Positive charged surface: 356.969  Negative charged surface: 243.663  Volume: 347
  Hydrophobic surface: 567.623  Hydrophilic surface: 35.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00566154
CHEMBLOCK-ZINC04626177