MMsINC Database Search


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MMsINC code: MMs00200712

Type: Neutral
Formula: C₂₀H₁₈O₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H18O3S2/c1-15-9-11-16(12-10-15)18(21)14-20(19-8-5-13-24-19)25(22,23)17-6-3-2-4-7-17/h2-13,20H,14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6135 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -5.55523	SlogP: 4.94002	Reactive groups: 0

Topological Properties
Globularity: 0.0482562	Sterimol/B1: 3.71871	Sterimol/B2: 4.01775	Sterimol/B3: 4.76229
Sterimol/B4: 5.85524	Sterimol/L: 17.4728

Surface and Volume Properties
Accessible surface: 595.536	Positive charged surface: 302.877	Negative charged surface: 292.659	Volume: 337.5
Hydrophobic surface: 534.41	Hydrophilic surface: 61.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.