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ENAMINE-ZINC05264034

 MMsINC code: MMs01605018
Type: Neutral
Formula: C21H26N3O3S+
SMILES:   S(CC(=O)c1cc(n(CCOC)c1C)C)c1[nH+]ccn1-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O3S/c1-15-13-19(16(2)23(15)11-12-26-3)20(25)14-28-21-22-9-10-24(21)17-5-7-18(27-4)8-6-17/h5-10,13H,11-12,14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.562  SlogP: 3.60614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451559  Sterimol/B1: 2.78177  Sterimol/B2: 4.15424  Sterimol/B3: 4.37833
  Sterimol/B4: 9.39797  Sterimol/L: 17.9492 
 
 Surface and Volume Properties
  Accessible surface: 703.21  Positive charged surface: 534.072  Negative charged surface: 169.138  Volume: 396.25
  Hydrophobic surface: 545.839  Hydrophilic surface: 157.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01605019
ENAMINE-ZINC05264034