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CHEMDIV-ZINC04733955

 MMsINC code: MMs00946103
Type: Neutral
Formula: C21H19ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(SC)cc3)c(n2C=1)Nc1ccc(cc1)C
InChI:   InChI=1/C21H18ClN3S/c1-14-3-8-17(9-4-14)23-21-20(15-5-10-18(26-2)11-6-15)24-19-12-7-16(22)13-25(19)21/h3-13,23H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.923 g/mol  logS: -7.24424  SlogP: 5.91602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585222  Sterimol/B1: 2.34172  Sterimol/B2: 2.93191  Sterimol/B3: 4.12765
  Sterimol/B4: 10.2827  Sterimol/L: 16.0419 
 
 Surface and Volume Properties
  Accessible surface: 648.911  Positive charged surface: 346.281  Negative charged surface: 302.63  Volume: 364.5
  Hydrophobic surface: 548.62  Hydrophilic surface: 100.291
 
 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


MMs00946104
CHEMDIV-ZINC04733955