MMsINC Database Search


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MMsINC code: MMs02338841

Type: Neutral
Formula: C₁₅H₂₀O₅S

SMILES:

S(OC1CCCC1C(OCC)=O)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H20O5S/c1-3-19-15(16)13-5-4-6-14(13)20-21(17,18)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9164 kcal/mol

Physical Properties
Molecular Weight: 312.386 g/mol	logS: -3.50006	SlogP: 2.43212	Reactive groups: 0

Topological Properties
Globularity: 0.180921	Sterimol/B1: 2.42143	Sterimol/B2: 3.48634	Sterimol/B3: 5.30459
Sterimol/B4: 8.19154	Sterimol/L: 13.6567

Surface and Volume Properties
Accessible surface: 517.938	Positive charged surface: 324.536	Negative charged surface: 193.402	Volume: 286.5
Hydrophobic surface: 407.753	Hydrophilic surface: 110.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.