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MMsINC code: MMs01527622

Type: Neutral
Formula: C₁₉H₂₆O₄S

SMILES:

S(CC(OC1CC(CCC1C(C)C)C)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.043 kcal/mol

Physical Properties
Molecular Weight: 350.479 g/mol	logS: -6.00242	SlogP: 4.4809	Reactive groups: 1

Topological Properties
Globularity: 0.132464	Sterimol/B1: 2.4354	Sterimol/B2: 4.11027	Sterimol/B3: 4.73243
Sterimol/B4: 7.82017	Sterimol/L: 15.6468

Surface and Volume Properties
Accessible surface: 592.709	Positive charged surface: 381.521	Negative charged surface: 211.188	Volume: 340.625
Hydrophobic surface: 414.959	Hydrophilic surface: 177.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01527623
ENAMINE-ZINC03885968