MMsINC Database Search


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MMsINC code: MMs02220995

Type: Neutral
Formula: C₁₉H₂₂O₂S

SMILES:

S(C(C)(C)C)C(=O)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22O2S/c1-18(2,3)22-17(20)14-19(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,21H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.589 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -5.16654	SlogP: 4.6824	Reactive groups: 1

Topological Properties
Globularity: 0.152404	Sterimol/B1: 3.41464	Sterimol/B2: 4.19674	Sterimol/B3: 4.58289
Sterimol/B4: 5.5209	Sterimol/L: 15.2463

Surface and Volume Properties
Accessible surface: 551.55	Positive charged surface: 326.678	Negative charged surface: 224.872	Volume: 318.25
Hydrophobic surface: 442.531	Hydrophilic surface: 109.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.