MMsINC Database Search


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MMsINC code: MMs01555941

Type: Neutral
Formula: C₁₈H₁₄O₄S

SMILES:

s1cccc1C(=O)COC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C18H14O4S/c1-21-16-10-13-6-3-2-5-12(13)9-14(16)18(20)22-11-15(19)17-7-4-8-23-17/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7761 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.60079	SlogP: 3.9496	Reactive groups: 0

Topological Properties
Globularity: 0.00448147	Sterimol/B1: 2.37599	Sterimol/B2: 2.37731	Sterimol/B3: 2.50694
Sterimol/B4: 9.25065	Sterimol/L: 17.6323

Surface and Volume Properties
Accessible surface: 574.059	Positive charged surface: 306.625	Negative charged surface: 256.363	Volume: 296.875
Hydrophobic surface: 501.649	Hydrophilic surface: 72.41

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.