MMsINC Database Search


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MMsINC code: MMs01632625

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C20H24N2O5S/c1-26-17-12-16(13-18(14-17)27-2)21-20(23)15-7-6-8-19(11-15)28(24,25)22-9-4-3-5-10-22/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9475 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.12334	SlogP: 3.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0256648	Sterimol/B1: 2.56639	Sterimol/B2: 3.01491	Sterimol/B3: 4.5316
Sterimol/B4: 9.08155	Sterimol/L: 19.6596

Surface and Volume Properties
Accessible surface: 668.677	Positive charged surface: 464.483	Negative charged surface: 204.194	Volume: 371.25
Hydrophobic surface: 557.958	Hydrophilic surface: 110.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.