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MMsINC code: MMs02346463

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

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

InChI:

InChI=1/C14H12O3S/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,15,16,17)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8565 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.71826	SlogP: 2.5068	Reactive groups: 0

Topological Properties
Globularity: 0.165258	Sterimol/B1: 2.70857	Sterimol/B2: 4.08673	Sterimol/B3: 5.36512
Sterimol/B4: 5.39166	Sterimol/L: 11.7381

Surface and Volume Properties
Accessible surface: 447.481	Positive charged surface: 222.383	Negative charged surface: 225.098	Volume: 234.375
Hydrophobic surface: 335.809	Hydrophilic surface: 111.672

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02346464
NCID-ZINC01721868