MMsINC Database Search


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MMsINC code: MMs02313716

Type: Neutral
Formula: C₁₄H₂₂O₄S₂

SMILES:

S(=O)(=O)(C(S(=O)(=O)CC)CCCc1ccccc1)CC

InChI:

InChI=1/C14H22O4S2/c1-3-19(15,16)14(20(17,18)4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.298 kcal/mol

Physical Properties
Molecular Weight: 318.458 g/mol	logS: -2.89439	SlogP: 2.20477	Reactive groups: 0

Topological Properties
Globularity: 0.0815595	Sterimol/B1: 2.02672	Sterimol/B2: 3.20888	Sterimol/B3: 3.96121
Sterimol/B4: 8.15701	Sterimol/L: 15.5362

Surface and Volume Properties
Accessible surface: 554.126	Positive charged surface: 317.938	Negative charged surface: 236.188	Volume: 289.875
Hydrophobic surface: 418.955	Hydrophilic surface: 135.171

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.