MMsINC Database Search


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MMsINC code: MMs00996011

Type: Neutral
Formula: C₁₉H₁₂O₆S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)c1occc1)c2)-c1ccc(OC)cc1

InChI:

InChI=1/C19H12O6S/c1-22-12-6-4-11(5-7-12)14-9-13(10-16-17(14)25-19(21)26-16)24-18(20)15-3-2-8-23-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.715 kcal/mol

Physical Properties
Molecular Weight: 368.365 g/mol	logS: -7.11566	SlogP: 4.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0534942	Sterimol/B1: 2.14154	Sterimol/B2: 2.93421	Sterimol/B3: 4.42377
Sterimol/B4: 8.60504	Sterimol/L: 18.3035

Surface and Volume Properties
Accessible surface: 604.179	Positive charged surface: 306.16	Negative charged surface: 293.502	Volume: 315.25
Hydrophobic surface: 430.894	Hydrophilic surface: 173.285

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.