MMsINC Database Search


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MMsINC code: MMs01629109

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C20H24N2O4S/c1-15-6-7-17(12-16(15)2)13-20(23)21-18-4-3-5-19(14-18)27(24,25)22-8-10-26-11-9-22/h3-7,12,14H,8-11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6366 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.56922	SlogP: 2.50551	Reactive groups: 0

Topological Properties
Globularity: 0.0470057	Sterimol/B1: 3.19096	Sterimol/B2: 4.49585	Sterimol/B3: 4.56157
Sterimol/B4: 4.86172	Sterimol/L: 19.8973

Surface and Volume Properties
Accessible surface: 666.088	Positive charged surface: 435.488	Negative charged surface: 230.6	Volume: 360.875
Hydrophobic surface: 560.57	Hydrophilic surface: 105.518

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.