MMsINC Database Search


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MMsINC code: MMs03761480

Type: Neutral
Formula: C₁₇H₂₀O₃S

SMILES:

S(CCOC(=O)C(O)(C=1CC=CCC=1)c1ccccc1)C

InChI:

InChI=1/C17H20O3S/c1-21-13-12-20-16(18)17(19,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-6,8-9,11,19H,7,10,12-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9178 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -3.80331	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.14682	Sterimol/B1: 3.75875	Sterimol/B2: 3.91205	Sterimol/B3: 4.22719
Sterimol/B4: 7.02618	Sterimol/L: 15.777

Surface and Volume Properties
Accessible surface: 570.878	Positive charged surface: 364.306	Negative charged surface: 206.572	Volume: 295.875
Hydrophobic surface: 440.626	Hydrophilic surface: 130.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.