MMsINC Database Search


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MMsINC code: MMs01946141

Type: Neutral
Formula: C₁₆H₁₉NO₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C16H19NO4S2/c1-11-13-10-15(21-3)14(20-2)9-12(13)6-7-17(11)23(18,19)16-5-4-8-22-16/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1186 kcal/mol

Physical Properties
Molecular Weight: 353.463 g/mol	logS: -3.64319	SlogP: 3.16877	Reactive groups: 0

Topological Properties
Globularity: 0.313355	Sterimol/B1: 2.20516	Sterimol/B2: 3.12219	Sterimol/B3: 6.62736
Sterimol/B4: 8.08312	Sterimol/L: 12.441

Surface and Volume Properties
Accessible surface: 553.007	Positive charged surface: 352.61	Negative charged surface: 200.397	Volume: 314.875
Hydrophobic surface: 461.558	Hydrophilic surface: 91.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.