MMsINC Database Search


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MMsINC code: MMs00282889

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2129 kcal/mol

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

Topological Properties
Globularity: 0.0382	Sterimol/B1: 2.15667	Sterimol/B2: 4.04985	Sterimol/B3: 4.44475
Sterimol/B4: 5.10557	Sterimol/L: 20.4537

Surface and Volume Properties
Accessible surface: 657.23	Positive charged surface: 426.281	Negative charged surface: 230.95	Volume: 364
Hydrophobic surface: 536.575	Hydrophilic surface: 120.655

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.