MMsINC Database Search


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MMsINC code: MMs01673927

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCCC1)CC(=O)NCc1ccccc1OC

InChI:

InChI=1/C18H22N2O4S2/c1-24-16-7-3-2-6-14(16)13-19-17(21)12-15-8-9-18(25-15)26(22,23)20-10-4-5-11-20/h2-3,6-9H,4-5,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7521 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.99463	SlogP: 2.66647	Reactive groups: 0

Topological Properties
Globularity: 0.040975	Sterimol/B1: 2.42451	Sterimol/B2: 3.51229	Sterimol/B3: 4.76715
Sterimol/B4: 7.36494	Sterimol/L: 19.8287

Surface and Volume Properties
Accessible surface: 674.421	Positive charged surface: 443.851	Negative charged surface: 230.57	Volume: 356.75
Hydrophobic surface: 564.319	Hydrophilic surface: 110.102

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.