MMsINC Database Search


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MMsINC code: MMs02863892

Type: Neutral
Formula: C₁₁H₁₆O₄S₂

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(S(=O)(=O)C)C

InChI:

InChI=1/C11H16O4S2/c1-10(16(2,12)13)8-17(14,15)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3664 kcal/mol

Physical Properties
Molecular Weight: 276.377 g/mol	logS: -1.90799	SlogP: 1.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0721141	Sterimol/B1: 2.33056	Sterimol/B2: 2.38052	Sterimol/B3: 4.20797
Sterimol/B4: 4.98207	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 473.819	Positive charged surface: 244.506	Negative charged surface: 229.313	Volume: 239
Hydrophobic surface: 350.763	Hydrophilic surface: 123.056

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.