MMsINC Database Search


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MMsINC code: MMs02933184

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC=C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H26N2O3S/c1-5-11-22-20(24)15-23(14-19-9-7-6-8-10-19)27(25,26)21-17(3)12-16(2)13-18(21)4/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4154 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.53	SlogP: 3.37136	Reactive groups: 0

Topological Properties
Globularity: 0.109744	Sterimol/B1: 2.54967	Sterimol/B2: 2.6465	Sterimol/B3: 5.32319
Sterimol/B4: 10.7888	Sterimol/L: 15.2556

Surface and Volume Properties
Accessible surface: 635.372	Positive charged surface: 373.148	Negative charged surface: 262.224	Volume: 376.875
Hydrophobic surface: 507.495	Hydrophilic surface: 127.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.