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CHEMBRIDGE-ZINC04812534

 MMsINC code: MMs00789921
Type: Ionized
Formula: C19H22N3OS+
SMILES:   S(CC[NH+](C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C19H21N3OS/c1-14-8-10-15(11-9-14)22-18(23)16-6-4-5-7-17(16)20-19(22)24-13-12-21(2)3/h4-11H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -5.30458  SlogP: 2.52062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053656  Sterimol/B1: 2.31985  Sterimol/B2: 3.34099  Sterimol/B3: 3.43706
  Sterimol/B4: 11.802  Sterimol/L: 15.6831 
 
 Surface and Volume Properties
  Accessible surface: 621.261  Positive charged surface: 431.478  Negative charged surface: 189.783  Volume: 341.5
  Hydrophobic surface: 504.807  Hydrophilic surface: 116.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00789920
CHEMBRIDGE-ZINC04812534