MMsINC Database Search


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MMsINC code: MMs01932399

Type: Neutral
Formula: C₁₈H₁₀O₅S

SMILES:

s1cccc1\C=C/1\Oc2c(ccc(OC(=O)c3occc3)c2)C\1=O

InChI:

InChI=1/C18H10O5S/c19-17-13-6-5-11(22-18(20)14-4-1-7-21-14)9-15(13)23-16(17)10-12-3-2-8-24-12/h1-10H/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4323 kcal/mol

Physical Properties
Molecular Weight: 338.339 g/mol	logS: -6.22079	SlogP: 4.1765	Reactive groups: 1

Topological Properties
Globularity: 0.0220699	Sterimol/B1: 3.10123	Sterimol/B2: 3.5121	Sterimol/B3: 3.96751
Sterimol/B4: 6.85227	Sterimol/L: 18.1217

Surface and Volume Properties
Accessible surface: 569.852	Positive charged surface: 258.674	Negative charged surface: 311.177	Volume: 291
Hydrophobic surface: 475.858	Hydrophilic surface: 93.994

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.