MMsINC Database Search


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MMsINC code: MMs02044437

Type: Neutral
Formula: C₁₈H₁₆O₆S

SMILES:

S(Oc1cc2c(OC(=O)C(c3ccc(OC)cc3)=C2C)cc1)(=O)(=O)C

InChI:

InChI=1/C18H16O6S/c1-11-15-10-14(24-25(3,20)21)8-9-16(15)23-18(19)17(11)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.807 kcal/mol

Physical Properties
Molecular Weight: 360.386 g/mol	logS: -5.20274	SlogP: 2.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0482476	Sterimol/B1: 2.52483	Sterimol/B2: 3.54562	Sterimol/B3: 4.77844
Sterimol/B4: 5.66882	Sterimol/L: 17.9644

Surface and Volume Properties
Accessible surface: 568.325	Positive charged surface: 312.681	Negative charged surface: 255.644	Volume: 313.25
Hydrophobic surface: 421.454	Hydrophilic surface: 146.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.