MMsINC Database Search


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MMsINC code: MMs02154585

Type: Neutral
Formula: C₁₉H₂₄O₅S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CC(O)COCc1ccc(OC)cc1

InChI:

InChI=1/C19H24O5S/c1-15-3-5-17(6-4-15)13-25(21,22)14-18(20)12-24-11-16-7-9-19(23-2)10-8-16/h3-10,18,20H,11-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0664 kcal/mol

Physical Properties
Molecular Weight: 364.462 g/mol	logS: -3.70191	SlogP: 3.02892	Reactive groups: 0

Topological Properties
Globularity: 0.038121	Sterimol/B1: 2.85274	Sterimol/B2: 3.1392	Sterimol/B3: 4.25774
Sterimol/B4: 5.66912	Sterimol/L: 22.3604

Surface and Volume Properties
Accessible surface: 675.065	Positive charged surface: 438.281	Negative charged surface: 236.784	Volume: 346.625
Hydrophobic surface: 568.054	Hydrophilic surface: 107.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.