MMsINC Database Search


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MMsINC code: MMs01549180

Type: Neutral
Formula: C₁₉H₂₀O₄S

SMILES:

s1c2CCCCc2cc1C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C19H20O4S/c1-12(20)13-7-8-16(22-2)15(9-13)11-23-19(21)18-10-14-5-3-4-6-17(14)24-18/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6197 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -4.79264	SlogP: 4.46144	Reactive groups: 0

Topological Properties
Globularity: 0.0129963	Sterimol/B1: 2.50963	Sterimol/B2: 2.92816	Sterimol/B3: 2.98699
Sterimol/B4: 9.47368	Sterimol/L: 16.8832

Surface and Volume Properties
Accessible surface: 607.597	Positive charged surface: 406.404	Negative charged surface: 201.192	Volume: 327.125
Hydrophobic surface: 522.241	Hydrophilic surface: 85.356

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.