MMsINC Database Search


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MMsINC code: MMs03150322

Type: Neutral
Formula: C₂₀H₁₄O₃S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H14O3S/c21-24(22,20-12-10-16-6-2-4-8-18(16)14-20)23-19-11-9-15-5-1-3-7-17(15)13-19/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6829 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -7.23797	SlogP: 4.7607	Reactive groups: 0

Topological Properties
Globularity: 0.0639783	Sterimol/B1: 3.21669	Sterimol/B2: 3.2543	Sterimol/B3: 3.66414
Sterimol/B4: 7.86181	Sterimol/L: 15.0697

Surface and Volume Properties
Accessible surface: 539.892	Positive charged surface: 246.494	Negative charged surface: 274.661	Volume: 303.25
Hydrophobic surface: 468.594	Hydrophilic surface: 71.298

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.