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PUBCHEM-ZINC04223593

 MMsINC code: MMs03103012
Type: Ionized
Formula: C24H24N3OS+
SMILES:   s1c2c(CC[NH+](C2)Cc2ccccc2)c(C#N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H23N3OS/c1-16-8-9-19(12-17(16)2)23(28)26-24-21(13-25)20-10-11-27(15-22(20)29-24)14-18-6-4-3-5-7-18/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -6.5704  SlogP: 4.16289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312231  Sterimol/B1: 3.61903  Sterimol/B2: 4.04389  Sterimol/B3: 5.5875
  Sterimol/B4: 6.00321  Sterimol/L: 19.6488 
 
 Surface and Volume Properties
  Accessible surface: 705.143  Positive charged surface: 422.466  Negative charged surface: 282.677  Volume: 402
  Hydrophobic surface: 582.245  Hydrophilic surface: 122.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03103011
PUBCHEM-ZINC04223593