MMsINC Database Search


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MMsINC code: MMs01309942

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(C(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C20H20N2O4S/c1-14-5-8-16(9-6-14)22-27(24,25)18-10-7-15(2)19(12-18)20(23)21-13-17-4-3-11-26-17/h3-12,22H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5704 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.66016	SlogP: 3.89364	Reactive groups: 0

Topological Properties
Globularity: 0.131595	Sterimol/B1: 2.49785	Sterimol/B2: 4.47945	Sterimol/B3: 6.8709
Sterimol/B4: 6.93067	Sterimol/L: 16.8823

Surface and Volume Properties
Accessible surface: 649.401	Positive charged surface: 352.478	Negative charged surface: 296.922	Volume: 353.375
Hydrophobic surface: 514.625	Hydrophilic surface: 134.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.