MMsINC Database Search


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MMsINC code: MMs02349288

Type: Neutral
Formula: C₁₉H₂₂O₂S

SMILES:

S(=O)(=O)(\C=C\c1ccccc1)c1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C19H22O2S/c1-15-14-17(19(2,3)4)10-11-18(15)22(20,21)13-12-16-8-6-5-7-9-16/h5-14H,1-4H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4595 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -5.74609	SlogP: 4.73712	Reactive groups: 0

Topological Properties
Globularity: 0.111434	Sterimol/B1: 2.37477	Sterimol/B2: 4.47015	Sterimol/B3: 4.93459
Sterimol/B4: 5.85854	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 568.002	Positive charged surface: 306.888	Negative charged surface: 261.114	Volume: 314.875
Hydrophobic surface: 459.566	Hydrophilic surface: 108.436

Pharmacophoric Properties
Hydrogen bond donors: 0	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.