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CHEMDIV-ZINC06752331

 MMsINC code: MMs01015491
Type: Neutral
Formula: C21H19ClN3S+
SMILES:   Clc1ccccc1Cn1c2c([nH+]c1SCc1ccccc1C)ccnc2
InChI:   InChI=1/C21H18ClN3S/c1-15-6-2-3-8-17(15)14-26-21-24-19-10-11-23-12-20(19)25(21)13-16-7-4-5-9-18(16)22/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)=45.1104 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: 0.100315  Sterimol/B1: 4.46426  Sterimol/B2: 4.53973  Sterimol/B3: 4.92618
  Sterimol/B4: 6.58664  Sterimol/L: 15.7579 
 
 Surface and Volume Properties
  Accessible surface: 588.23  Positive charged surface: 344.727  Negative charged surface: 243.503  Volume: 365
  Hydrophobic surface: 484.243  Hydrophilic surface: 103.987
 
 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


MMs01015492
CHEMDIV-ZINC06752331