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CHEMBLOCK-ZINC03671689

 MMsINC code: MMs00540184
Type: Neutral
Formula: C23H20N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3c(n1CCc1ccccc1)cccc3)cccc2
InChI:   InChI=1/C23H19N3S2/c1-2-8-17(9-3-1)14-15-26-20-12-6-4-10-18(20)24-22(26)16-27-23-25-19-11-5-7-13-21(19)28-23/h1-13H,14-16H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.566 g/mol  logS: -7.41154  SlogP: 6.13287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491468  Sterimol/B1: 2.53294  Sterimol/B2: 3.7354  Sterimol/B3: 4.39456
  Sterimol/B4: 11.7179  Sterimol/L: 18.094 
 
 Surface and Volume Properties
  Accessible surface: 679.426  Positive charged surface: 367.58  Negative charged surface: 311.846  Volume: 388
  Hydrophobic surface: 586.717  Hydrophilic surface: 92.709
 
 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: 0
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Ions/Tautomers related molecules


MMs00540185
CHEMBLOCK-ZINC03671689