MMsINC Database Search


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MMsINC code: MMs00648660

Type: Neutral
Formula: C₂₁H₁₄O₅S

SMILES:

s1cccc1C(Oc1cc2O\C(=C/c3ccc(OC)cc3)\C(=O)c2cc1)=O

InChI:

InChI=1/C21H14O5S/c1-24-14-6-4-13(5-7-14)11-18-20(22)16-9-8-15(12-17(16)26-18)25-21(23)19-3-2-10-27-19/h2-12H,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.384 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -6.5196	SlogP: 4.5921	Reactive groups: 1

Topological Properties
Globularity: 0.0182242	Sterimol/B1: 2.47899	Sterimol/B2: 3.4043	Sterimol/B3: 3.78712
Sterimol/B4: 8.71598	Sterimol/L: 19.1427

Surface and Volume Properties
Accessible surface: 639.876	Positive charged surface: 334.704	Negative charged surface: 305.172	Volume: 338
Hydrophobic surface: 549.419	Hydrophilic surface: 90.457

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.