MMsINC Database Search


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MMsINC code: MMs02566318

Type: Neutral
Formula: C₂₁H₁₆O₆S

SMILES:

S(OC1=C(Oc2c(cc(cc2C)C)C1=O)c1occc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C21H16O6S/c1-13-11-14(2)19-16(12-13)18(22)21(20(26-19)17-9-6-10-25-17)27-28(23,24)15-7-4-3-5-8-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.216 kcal/mol

Physical Properties
Molecular Weight: 396.419 g/mol	logS: -7.06781	SlogP: 4.24584	Reactive groups: 1

Topological Properties
Globularity: 0.0723308	Sterimol/B1: 2.64009	Sterimol/B2: 3.45238	Sterimol/B3: 4.00181
Sterimol/B4: 10.7823	Sterimol/L: 12.8928

Surface and Volume Properties
Accessible surface: 602.112	Positive charged surface: 312.421	Negative charged surface: 289.69	Volume: 344.5
Hydrophobic surface: 527.921	Hydrophilic surface: 74.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.