MMsINC Database Search


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MMsINC code: MMs02882522

Type: Neutral
Formula: C₁₆H₁₈O₄S

SMILES:

S(Oc1ccc(cc1C)C)(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H18O4S/c1-4-19-14-6-8-15(9-7-14)21(17,18)20-16-10-5-12(2)11-13(16)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6908 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.49419	SlogP: 3.46984	Reactive groups: 0

Topological Properties
Globularity: 0.0545383	Sterimol/B1: 3.19093	Sterimol/B2: 3.31555	Sterimol/B3: 4.08807
Sterimol/B4: 7.1034	Sterimol/L: 14.8514

Surface and Volume Properties
Accessible surface: 536.585	Positive charged surface: 313.464	Negative charged surface: 223.122	Volume: 283.5
Hydrophobic surface: 443.493	Hydrophilic surface: 93.092

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.