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CHEMSTAR-ZINC04088942

 MMsINC code: MMs01101262
Type: Ionized
Formula: C27H32N3OS+
SMILES:   S(CCNC(=O)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C27H31N3OS/c31-27(29-16-19-32-26-8-4-5-15-28-26)25-11-9-24(10-12-25)21-30-17-13-23(14-18-30)20-22-6-2-1-3-7-22/h1-12,15,23H,13-14,16-21H2,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.639 g/mol  logS: -6.01846  SlogP: 3.90767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510381  Sterimol/B1: 2.76694  Sterimol/B2: 2.83125  Sterimol/B3: 5.72793
  Sterimol/B4: 9.04496  Sterimol/L: 22.3978 
 
 Surface and Volume Properties
  Accessible surface: 811.257  Positive charged surface: 545.056  Negative charged surface: 266.201  Volume: 462.5
  Hydrophobic surface: 700.876  Hydrophilic surface: 110.381
 
 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:


MMs01101261
CHEMSTAR-ZINC04088942