MMsINC Database Search


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MMsINC code: MMs02435520

Type: Neutral
Formula: C₂₀H₁₈O₂S

SMILES:

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

InChI:

InChI=1/C20H18O2S/c21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)16-23(22)19-14-8-3-9-15-19/h1-15,21H,16H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.768 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.00831	SlogP: 4.0418	Reactive groups: 0

Topological Properties
Globularity: 0.185157	Sterimol/B1: 2.48578	Sterimol/B2: 3.52394	Sterimol/B3: 4.74146
Sterimol/B4: 8.90651	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 556.42	Positive charged surface: 302.394	Negative charged surface: 254.026	Volume: 314
Hydrophobic surface: 499.026	Hydrophilic surface: 57.394

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.