MMsINC Database Search


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MMsINC code: MMs00219340

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H24N2O4S/c1-16(17-5-3-2-4-6-17)15-20(23)21-18-7-9-19(10-8-18)27(24,25)22-11-13-26-14-12-22/h2-10,16H,11-15H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6913 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.01852	SlogP: 2.8398	Reactive groups: 0

Topological Properties
Globularity: 0.041114	Sterimol/B1: 2.20233	Sterimol/B2: 4.08203	Sterimol/B3: 4.67361
Sterimol/B4: 5.2511	Sterimol/L: 20.3288

Surface and Volume Properties
Accessible surface: 650.869	Positive charged surface: 422.051	Negative charged surface: 228.818	Volume: 360.5
Hydrophobic surface: 531.429	Hydrophilic surface: 119.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.