MMsINC Database Search


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MMsINC code: MMs00671793

Type: Neutral
Formula: C₂₂H₁₄O₃S

SMILES:

s1c2c(cccc2)c(OC(=O)c2ccccc2)c1C(=O)c1ccccc1

InChI:

InChI=1/C22H14O3S/c23-19(15-9-3-1-4-10-15)21-20(17-13-7-8-14-18(17)26-21)25-22(24)16-11-5-2-6-12-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.504 kcal/mol

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -7.2251	SlogP: 5.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0806178	Sterimol/B1: 3.08184	Sterimol/B2: 3.62913	Sterimol/B3: 3.82983
Sterimol/B4: 10.2037	Sterimol/L: 15.6013

Surface and Volume Properties
Accessible surface: 601.391	Positive charged surface: 292.855	Negative charged surface: 304.951	Volume: 333.375
Hydrophobic surface: 554.965	Hydrophilic surface: 46.426

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.