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CHEMBLOCK-ZINC04626177

 MMsINC code: MMs00566154
Type: Neutral
Formula: C20H20N3S2+
SMILES:   s1c(C)c(cc1C)-c1[nH]c([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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -6.74365  SlogP: 5.58148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137506  Sterimol/B1: 2.22367  Sterimol/B2: 3.69482  Sterimol/B3: 5.22062
  Sterimol/B4: 10.4401  Sterimol/L: 15.2511 
 
 Surface and Volume Properties
  Accessible surface: 620.291  Positive charged surface: 375.996  Negative charged surface: 244.295  Volume: 356.25
  Hydrophobic surface: 565.849  Hydrophilic surface: 54.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00566155
CHEMBLOCK-ZINC04626177