MMsINC Database Search


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MMsINC code: MMs03912737

Type: Neutral
Formula: C₁₉H₂₀O₃S

SMILES:

S1(=O)(=O)C(C(CC)C(=O)CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20O3S/c1-2-16-17(20)13-18(14-9-5-3-6-10-14)23(21,22)19(16)15-11-7-4-8-12-15/h3-12,16,18-19H,2,13H2,1H3/t16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1925 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -4.19853	SlogP: 4.0738	Reactive groups: 0

Topological Properties
Globularity: 0.13806	Sterimol/B1: 2.15672	Sterimol/B2: 3.21399	Sterimol/B3: 4.48471
Sterimol/B4: 7.94552	Sterimol/L: 14.7714

Surface and Volume Properties
Accessible surface: 543.241	Positive charged surface: 300.207	Negative charged surface: 243.034	Volume: 311.625
Hydrophobic surface: 453.187	Hydrophilic surface: 90.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.