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ENAMINE-ZINC06600639

 MMsINC code: MMs01682836
Type: Neutral
Formula: C23H26N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH2+]C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c24-30(28,29)21-13-11-18(12-14-21)15-16-25-22(27)17-26-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23,26H,15-17H2,(H,25,27)(H2,24,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.09744  SlogP: 1.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481039  Sterimol/B1: 2.48514  Sterimol/B2: 3.48663  Sterimol/B3: 4.46696
  Sterimol/B4: 9.26765  Sterimol/L: 21.2743 
 
 Surface and Volume Properties
  Accessible surface: 747.722  Positive charged surface: 430.192  Negative charged surface: 317.529  Volume: 411.625
  Hydrophobic surface: 546.54  Hydrophilic surface: 201.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01682837
ENAMINE-ZINC06600639


MMs01682838
ENAMINE-ZINC06600639