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IFLAB-ZINC04223543

 MMsINC code: MMs02028203
Type: Ionized
Formula: C20H23N2O3S+
SMILES:   s1c2c(CC[NH+](C2)Cc2ccccc2)c(C(OC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C20H22N2O3S/c1-25-20(24)17-15-9-10-22(11-13-5-3-2-4-6-13)12-16(15)26-19(17)21-18(23)14-7-8-14/h2-6,14H,7-12H2,1H3,(H,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.19432  SlogP: 2.55717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670989  Sterimol/B1: 2.40573  Sterimol/B2: 3.67076  Sterimol/B3: 4.23327
  Sterimol/B4: 9.61546  Sterimol/L: 16.732 
 
 Surface and Volume Properties
  Accessible surface: 652.175  Positive charged surface: 443.092  Negative charged surface: 209.083  Volume: 357.375
  Hydrophobic surface: 530.996  Hydrophilic surface: 121.179
 
 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:


MMs02028202
IFLAB-ZINC04223543