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CHEMDIV-ZINC04733829

 MMsINC code: MMs00946037
Type: Neutral
Formula: C21H19ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(SC)cc3)c(n2C=1)Nc1ccccc1C
InChI:   InChI=1/C21H18ClN3S/c1-14-5-3-4-6-18(14)23-21-20(15-7-10-17(26-2)11-8-15)24-19-12-9-16(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)=76.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.923 g/mol  logS: -6.93079  SlogP: 5.91602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988869  Sterimol/B1: 2.20618  Sterimol/B2: 2.98288  Sterimol/B3: 6.01875
  Sterimol/B4: 9.51541  Sterimol/L: 16.469 
 
 Surface and Volume Properties
  Accessible surface: 645.164  Positive charged surface: 341.575  Negative charged surface: 303.59  Volume: 366.5
  Hydrophobic surface: 551.934  Hydrophilic surface: 93.23
 
 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


MMs00946038
CHEMDIV-ZINC04733829