MMsINC Database Search


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MMsINC code: MMs03018705

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

S1c2cc(ccc2Oc2c1cc(cc2)C(O)C)C(O)C

InChI:

InChI=1/C16H16O3S/c1-9(17)11-3-5-13-15(7-11)20-16-8-12(10(2)18)4-6-14(16)19-13/h3-10,17-18H,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2391 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.37984	SlogP: 4.2411	Reactive groups: 0

Topological Properties
Globularity: 0.0439159	Sterimol/B1: 2.24336	Sterimol/B2: 2.24622	Sterimol/B3: 4.76151
Sterimol/B4: 5.62576	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 520.037	Positive charged surface: 318.983	Negative charged surface: 201.054	Volume: 274
Hydrophobic surface: 349.581	Hydrophilic surface: 170.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.