MMsINC Database Search


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MMsINC code: MMs01980693

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6266 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.71437	SlogP: 3.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0362316	Sterimol/B1: 3.2127	Sterimol/B2: 4.19747	Sterimol/B3: 4.65304
Sterimol/B4: 5.51585	Sterimol/L: 20.2646

Surface and Volume Properties
Accessible surface: 653.278	Positive charged surface: 418.384	Negative charged surface: 234.894	Volume: 363.5
Hydrophobic surface: 528.505	Hydrophilic surface: 124.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.