MMsINC Database Search


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MMsINC code: MMs03218721

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

S(=O)(=O)(\C=C\Cc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18O2S/c1-14-5-9-16(10-6-14)4-3-13-20(18,19)17-11-7-15(2)8-12-17/h3,5-13H,4H2,1-2H3/b13-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3162 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -4.57535	SlogP: 3.83351	Reactive groups: 0

Topological Properties
Globularity: 0.0785877	Sterimol/B1: 2.36411	Sterimol/B2: 3.58367	Sterimol/B3: 3.76118
Sterimol/B4: 7.89624	Sterimol/L: 14.8519

Surface and Volume Properties
Accessible surface: 557.018	Positive charged surface: 305.732	Negative charged surface: 251.286	Volume: 283.875
Hydrophobic surface: 490.448	Hydrophilic surface: 66.57

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.