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IFLAB-ZINC02693059

 MMsINC code: MMs01994269
Type: Ionized
Formula: C28H28N3O4S+
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CC[NH+](CC1)Cc1ccccc1)c1cc
ccc1
InChI:   InChI=1/C28H27N3O4S/c32-36(33,22-9-5-2-6-10-22)27-19-29-24-18-26-25(34-15-16-35-26)17-23(24)28(27)31-13-11-30(12-14-31)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.90522  SlogP: 3.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146983  Sterimol/B1: 3.10641  Sterimol/B2: 3.66835  Sterimol/B3: 6.15442
  Sterimol/B4: 10.3206  Sterimol/L: 17.1056 
 
 Surface and Volume Properties
  Accessible surface: 728.063  Positive charged surface: 483.452  Negative charged surface: 241.258  Volume: 468.25
  Hydrophobic surface: 613.772  Hydrophilic surface: 114.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01994268
IFLAB-ZINC02693059