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CHEMDIV-ZINC04735121

 MMsINC code: MMs00946367
Type: Neutral
Formula: C19H17ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3sc(cc3)C)c(n2C=1)Nc1ccc(cc1)C
InChI:   InChI=1/C19H16ClN3S/c1-12-3-7-15(8-4-12)21-19-18(16-9-5-13(2)24-16)22-17-10-6-14(20)11-23(17)19/h3-11,21H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.885 g/mol  logS: -6.15878  SlogP: 5.56404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600312  Sterimol/B1: 2.91352  Sterimol/B2: 2.98259  Sterimol/B3: 4.23159
  Sterimol/B4: 9.46878  Sterimol/L: 15.1683 
 
 Surface and Volume Properties
  Accessible surface: 604.635  Positive charged surface: 328.864  Negative charged surface: 275.771  Volume: 333.5
  Hydrophobic surface: 547.693  Hydrophilic surface: 56.942
 
 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


MMs00946368
CHEMDIV-ZINC04735121