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ENAMINE-ZINC03360767

 MMsINC code: MMs01395746
Type: Neutral
Formula: C24H27N2O3S+
SMILES:   s1c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C24H26N2O3S/c1-3-19-15-20(24(28)29-4-2)23(30-19)26-21(27)16-25-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,22,25H,3-4,16H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -6.05443  SlogP: 3.87417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066723  Sterimol/B1: 2.3698  Sterimol/B2: 3.65985  Sterimol/B3: 5.43989
  Sterimol/B4: 10.0563  Sterimol/L: 18.199 
 
 Surface and Volume Properties
  Accessible surface: 772.25  Positive charged surface: 487.825  Negative charged surface: 284.425  Volume: 420.75
  Hydrophobic surface: 645.06  Hydrophilic surface: 127.19
 
 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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Ions/Tautomers related molecules


MMs01395747
ENAMINE-ZINC03360767