MMsINC Database Search


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MMsINC code: MMs02334984

Type: Neutral
Formula: C₁₄H₂₀O₄S

SMILES:

S(OC1CCCCC1c1cc(OC)ccc1)(=O)(=O)C

InChI:

InChI=1/C14H20O4S/c1-17-12-7-5-6-11(10-12)13-8-3-4-9-14(13)18-19(2,15)16/h5-7,10,13-14H,3-4,8-9H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6253 kcal/mol

Physical Properties
Molecular Weight: 284.376 g/mol	logS: -2.97995	SlogP: 2.6976	Reactive groups: 0

Topological Properties
Globularity: 0.133651	Sterimol/B1: 2.82393	Sterimol/B2: 3.36238	Sterimol/B3: 4.37715
Sterimol/B4: 6.31617	Sterimol/L: 13.758

Surface and Volume Properties
Accessible surface: 475.738	Positive charged surface: 318.086	Negative charged surface: 157.651	Volume: 261.875
Hydrophobic surface: 398.38	Hydrophilic surface: 77.358

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.