MMsINC Database Search


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MMsINC code: MMs02932191

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC=C)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-5-13-21-20(23)14-22(19-8-6-7-16(3)17(19)4)26(24,25)18-11-9-15(2)10-12-18/h5-12H,1,13-14H2,2-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4196 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.89941	SlogP: 3.10936	Reactive groups: 0

Topological Properties
Globularity: 0.0991126	Sterimol/B1: 2.52176	Sterimol/B2: 3.17086	Sterimol/B3: 5.10069
Sterimol/B4: 9.37697	Sterimol/L: 17.089

Surface and Volume Properties
Accessible surface: 629.172	Positive charged surface: 373.689	Negative charged surface: 255.483	Volume: 359.25
Hydrophobic surface: 483.444	Hydrophilic surface: 145.728

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.