MMsINC Database Search


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MMsINC code: MMs03523805

Type: Neutral
Formula: C₁₅H₂₀O₄S

SMILES:

S(=O)(=O)(C1(CCCCC1)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H20O4S/c1-12-6-8-13(9-7-12)20(17,18)15(14(16)19-2)10-4-3-5-11-15/h6-9H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2128 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -3.8788	SlogP: 2.64462	Reactive groups: 0

Topological Properties
Globularity: 0.161462	Sterimol/B1: 2.75186	Sterimol/B2: 3.57296	Sterimol/B3: 5.27952
Sterimol/B4: 6.18898	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 490.252	Positive charged surface: 317.839	Negative charged surface: 172.413	Volume: 275.625
Hydrophobic surface: 425.842	Hydrophilic surface: 64.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.