MMsINC Database Search


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MMsINC code: MMs02236808

Type: Neutral
Formula: C₁₈H₂₀O₃S

SMILES:

S(=O)(=O)(C\C=C\COc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H20O3S/c1-15-5-9-17(10-6-15)21-13-3-4-14-22(19,20)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1195 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -4.82395	SlogP: 3.71234	Reactive groups: 0

Topological Properties
Globularity: 0.0190384	Sterimol/B1: 3.28999	Sterimol/B2: 3.5368	Sterimol/B3: 3.77251
Sterimol/B4: 3.85664	Sterimol/L: 20.6467

Surface and Volume Properties
Accessible surface: 616.041	Positive charged surface: 346.784	Negative charged surface: 269.256	Volume: 310.75
Hydrophobic surface: 524.648	Hydrophilic surface: 91.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.