MMsINC Database Search


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MMsINC code: MMs00444374

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H18N2O5S2/c1-24-17(21)13-6-2-3-7-14(13)18-16(20)15-10-12(11-25-15)26(22,23)19-8-4-5-9-19/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.167 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -4.00921	SlogP: 2.5715	Reactive groups: 0

Topological Properties
Globularity: 0.0797922	Sterimol/B1: 2.08965	Sterimol/B2: 4.39678	Sterimol/B3: 4.49549
Sterimol/B4: 8.98635	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 627.71	Positive charged surface: 381.2	Negative charged surface: 246.51	Volume: 338.5
Hydrophobic surface: 507.806	Hydrophilic surface: 119.904

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.