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ENAMINE-ZINC03455677

 MMsINC code: MMs01453787
Type: Neutral
Formula: C23H20N5S+
SMILES:   s1cccc1-c1nc(NC(C)c2ccc(-n3cc[nH+]c3)cc2)c2c(n1)cccc2
InChI:   InChI=1/C23H19N5S/c1-16(17-8-10-18(11-9-17)28-13-12-24-15-28)25-22-19-5-2-3-6-20(19)26-23(27-22)21-7-4-14-29-21/h2-16H,1H3,(H,25,26,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -6.94316  SlogP: 5.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165186  Sterimol/B1: 1.99194  Sterimol/B2: 5.71513  Sterimol/B3: 7.48492
  Sterimol/B4: 7.67343  Sterimol/L: 18.0719 
 
 Surface and Volume Properties
  Accessible surface: 685.131  Positive charged surface: 425.139  Negative charged surface: 254.406  Volume: 384.625
  Hydrophobic surface: 520.281  Hydrophilic surface: 164.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01453788
ENAMINE-ZINC03455677