MMsINC Database Search


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MMsINC code: MMs02315797

Type: Neutral
Formula: C₁₇H₂₀O₄S₂

SMILES:

S(=O)(=O)(CCc1ccccc1)CS(=O)(=O)CCc1ccccc1

InChI:

InChI=1/C17H20O4S2/c18-22(19,13-11-16-7-3-1-4-8-16)15-23(20,21)14-12-17-9-5-2-6-10-17/h1-10H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0238 kcal/mol

Physical Properties
Molecular Weight: 352.475 g/mol	logS: -3.17712	SlogP: 2.25884	Reactive groups: 0

Topological Properties
Globularity: 0.0747113	Sterimol/B1: 2.99437	Sterimol/B2: 3.23702	Sterimol/B3: 4.92341
Sterimol/B4: 6.88897	Sterimol/L: 17.3322

Surface and Volume Properties
Accessible surface: 596.08	Positive charged surface: 308.074	Negative charged surface: 288.006	Volume: 318.75
Hydrophobic surface: 491.278	Hydrophilic surface: 104.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.