MMsINC Database Search


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MMsINC code: MMs00016130

Type: Neutral
Formula: C₂₁H₁₈O₅S

SMILES:

S1(OC(c2c1cccc2)(c1ccc(O)cc1C)c1ccc(O)cc1C)(=O)=O

InChI:

InChI=1/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.034 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.66227	SlogP: 4.03694	Reactive groups: 0

Topological Properties
Globularity: 0.360874	Sterimol/B1: 3.41084	Sterimol/B2: 3.48865	Sterimol/B3: 6.00853
Sterimol/B4: 8.75442	Sterimol/L: 12.8597

Surface and Volume Properties
Accessible surface: 554.234	Positive charged surface: 301.076	Negative charged surface: 253.158	Volume: 335.375
Hydrophobic surface: 388.712	Hydrophilic surface: 165.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.