MMsINC Database Search


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MMsINC code: MMs01669768

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)CC(=O)NCc1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-4-13-22(27(24,25)18-11-9-16(2)10-12-18)15-20(23)21-14-17-7-5-6-8-19(17)26-3/h4-12H,1,13-15H2,2-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2493 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.25944	SlogP: 2.76312	Reactive groups: 0

Topological Properties
Globularity: 0.135506	Sterimol/B1: 2.21251	Sterimol/B2: 2.73724	Sterimol/B3: 5.90286
Sterimol/B4: 12.0514	Sterimol/L: 15.1689

Surface and Volume Properties
Accessible surface: 666.358	Positive charged surface: 419.719	Negative charged surface: 246.639	Volume: 372.125
Hydrophobic surface: 525.918	Hydrophilic surface: 140.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.