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ENAMINE-ZINC03393451

 MMsINC code: MMs01415266
Type: Neutral
Formula: C21H29N2O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)COc1ccccc1C(C)C
InChI:   InChI=1/C21H28N2O3S/c1-16(2)17-6-3-4-7-19(17)26-15-21(24)22-14-18(20-8-5-13-27-20)23-9-11-25-12-10-23/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -4.53829  SlogP: 2.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757082  Sterimol/B1: 2.4249  Sterimol/B2: 3.43097  Sterimol/B3: 4.90056
  Sterimol/B4: 7.37778  Sterimol/L: 16.1175 
 
 Surface and Volume Properties
  Accessible surface: 674.539  Positive charged surface: 466.797  Negative charged surface: 207.742  Volume: 392.125
  Hydrophobic surface: 593.827  Hydrophilic surface: 80.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01415267
ENAMINE-ZINC03393451