MMsINC Database Search


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MMsINC code: MMs01629663

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)Cc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C20H24N2O4S/c1-26-18-9-5-7-16(13-18)14-20(23)21-17-8-6-10-19(15-17)27(24,25)22-11-3-2-4-12-22/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3868 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.13443	SlogP: 3.05097	Reactive groups: 0

Topological Properties
Globularity: 0.0431851	Sterimol/B1: 2.373	Sterimol/B2: 3.92223	Sterimol/B3: 5.104
Sterimol/B4: 5.37674	Sterimol/L: 20.4755

Surface and Volume Properties
Accessible surface: 660.889	Positive charged surface: 447.057	Negative charged surface: 213.832	Volume: 362.75
Hydrophobic surface: 558.697	Hydrophilic surface: 102.192

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.