MMsINC Database Search


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MMsINC code: MMs02477006

Type: Neutral
Formula: C₁₇H₂₀O₃S

SMILES:

S(=O)(CC(O)COCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H20O3S/c1-14-7-9-17(10-8-14)21(19)13-16(18)12-20-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1804 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -3.85697	SlogP: 2.94672	Reactive groups: 0

Topological Properties
Globularity: 0.0329885	Sterimol/B1: 2.43194	Sterimol/B2: 3.68211	Sterimol/B3: 3.75387
Sterimol/B4: 4.91453	Sterimol/L: 19.9556

Surface and Volume Properties
Accessible surface: 596.431	Positive charged surface: 367.44	Negative charged surface: 228.991	Volume: 299.625
Hydrophobic surface: 502.659	Hydrophilic surface: 93.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.