MMsINC Database Search


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MMsINC code: MMs02349413

Type: Neutral
Formula: C₂₀H₁₆O₂S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16O2S/c21-23(22,19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16H/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.451 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -5.63274	SlogP: 4.6586	Reactive groups: 0

Topological Properties
Globularity: 0.127971	Sterimol/B1: 3.76731	Sterimol/B2: 4.26678	Sterimol/B3: 4.67268
Sterimol/B4: 6.94814	Sterimol/L: 14.0923

Surface and Volume Properties
Accessible surface: 531.599	Positive charged surface: 271.532	Negative charged surface: 260.067	Volume: 308.5
Hydrophobic surface: 491.629	Hydrophilic surface: 39.97

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.