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CHEMDIV-ZINC04735108

 MMsINC code: MMs00946354
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H19N3S/c1-13-4-8-16(9-5-13)21-20-19(17-10-7-15(3)24-17)22-18-11-6-14(2)12-23(18)20/h4-12,21H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.3449  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626638  Sterimol/B1: 2.38404  Sterimol/B2: 2.94773  Sterimol/B3: 4.27703
  Sterimol/B4: 10.1142  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 606.063  Positive charged surface: 374.483  Negative charged surface: 231.581  Volume: 334.125
  Hydrophobic surface: 550.111  Hydrophilic surface: 55.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00946355
CHEMDIV-ZINC04735108