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IFLAB-ZINC02698721

 MMsINC code: MMs01995474
Type: Ionized
Formula: C27H28N3O2S+
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)
C
InChI:   InChI=1/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.606 g/mol  logS: -6.12954  SlogP: 3.54752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196609  Sterimol/B1: 2.51072  Sterimol/B2: 2.57547  Sterimol/B3: 6.35961
  Sterimol/B4: 10.2182  Sterimol/L: 16.1734 
 
 Surface and Volume Properties
  Accessible surface: 691.484  Positive charged surface: 430.221  Negative charged surface: 257.477  Volume: 449.75
  Hydrophobic surface: 598.535  Hydrophilic surface: 92.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs01995473
IFLAB-ZINC02698721