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IFLAB-ZINC02698724

 MMsINC code: MMs01995476
Type: Ionized
Formula: C28H30N3O2S+
SMILES:   S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CC[NH+](CC1)Cc1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C28H29N3O2S/c1-21-8-11-24(12-9-21)34(32,33)27-19-29-26-13-10-22(2)18-25(26)28(27)31-16-14-30(15-17-31)20-23-6-4-3-5-7-23/h3-13,18-19H,14-17,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.633 g/mol  logS: -6.60346  SlogP: 3.85594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191174  Sterimol/B1: 2.42796  Sterimol/B2: 2.47665  Sterimol/B3: 7.16954
  Sterimol/B4: 12.7349  Sterimol/L: 16.3322 
 
 Surface and Volume Properties
  Accessible surface: 734.568  Positive charged surface: 462.862  Negative charged surface: 267.732  Volume: 469.875
  Hydrophobic surface: 644.239  Hydrophilic surface: 90.329
 
 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:


MMs01995475
IFLAB-ZINC02698724