MMsINC Database Search


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MMsINC code: MMs03215530

Type: Neutral
Formula: C₂₀H₁₈O₅S

SMILES:

S(=O)(C)c1ccc(cc1)C(CC(=O)C)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C20H18O5S/c1-12(21)11-16(13-7-9-14(10-8-13)26(2)24)18-19(22)15-5-3-4-6-17(15)25-20(18)23/h3-10,16,22H,11H2,1-2H3/t16-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.855 kcal/mol

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -4.6694	SlogP: 3.375	Reactive groups: 1

Topological Properties
Globularity: 0.163925	Sterimol/B1: 2.11606	Sterimol/B2: 3.01255	Sterimol/B3: 5.6565
Sterimol/B4: 9.57235	Sterimol/L: 14.5907

Surface and Volume Properties
Accessible surface: 591.028	Positive charged surface: 326.83	Negative charged surface: 264.199	Volume: 330.75
Hydrophobic surface: 452.354	Hydrophilic surface: 138.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.