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CHEMDIV-ZINC05049608

 MMsINC code: MMs00983190
Type: Ionized
Formula: C25H27N2O2S+
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC1CC[NH+](CC1)Cc1ccccc1)cccc3C
InChI:   InChI=1/C25H26N2O2S/c1-17-6-5-9-21-23(17)24-19(16-29-21)14-22(30-24)25(28)26-20-10-12-27(13-11-20)15-18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.57334  SlogP: 4.12602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065182  Sterimol/B1: 2.41581  Sterimol/B2: 3.4941  Sterimol/B3: 5.71709
  Sterimol/B4: 7.51665  Sterimol/L: 20.3703 
 
 Surface and Volume Properties
  Accessible surface: 716.626  Positive charged surface: 467.386  Negative charged surface: 249.24  Volume: 415.875
  Hydrophobic surface: 635.587  Hydrophilic surface: 81.039
 
 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:


MMs00983189
CHEMDIV-ZINC05049608