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ENAMINE-ZINC06882024

 MMsINC code: MMs01710551
Type: Ionized
Formula: C23H32N3O2S+
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C)C(=O)NCc1ccccc1C[NH+](C)C)C
InChI:   InChI=1/C23H31N3O2S/c1-17-8-7-11-18(14-17)22(27)25-21(12-13-29-4)23(28)24-15-19-9-5-6-10-20(19)16-26(2)3/h5-11,14,21H,12-13,15-16H2,1-4H3,(H,24,28)(H,25,27)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -4.98611  SlogP: 2.34022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197525  Sterimol/B1: 2.35533  Sterimol/B2: 2.74224  Sterimol/B3: 6.91226
  Sterimol/B4: 12.1672  Sterimol/L: 14.4125 
 
 Surface and Volume Properties
  Accessible surface: 717.596  Positive charged surface: 490.304  Negative charged surface: 227.292  Volume: 428.375
  Hydrophobic surface: 591.167  Hydrophilic surface: 126.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01710550
ENAMINE-ZINC06882024