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CHEMDIV-ZINC04914678

 MMsINC code: MMs00965928
Type: Neutral
Formula: C21H19ClN3S+
SMILES:   Clc1cc(ccc1)CSc1[nH+]c2c(n1Cc1ccc(cc1)C)cncc2
InChI:   InChI=1/C21H18ClN3S/c1-15-5-7-16(8-6-15)13-25-20-12-23-10-9-19(20)24-21(25)26-14-17-3-2-4-18(22)11-17/h2-12H,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.923 g/mol  logS: -6.78321  SlogP: 5.68562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10581  Sterimol/B1: 2.43664  Sterimol/B2: 2.54744  Sterimol/B3: 5.50031
  Sterimol/B4: 10.567  Sterimol/L: 15.2836 
 
 Surface and Volume Properties
  Accessible surface: 645.088  Positive charged surface: 371.002  Negative charged surface: 274.085  Volume: 364.75
  Hydrophobic surface: 532.219  Hydrophilic surface: 112.869
 
 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


MMs00965929
CHEMDIV-ZINC04914678