MMsINC Database Search


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MMsINC code: MMs01260261

Type: Neutral
Formula: C₁₈H₁₄O₅S

SMILES:

S(Oc1cc2OC(=O)C=C(c2cc1)C)(=O)(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H14O5S/c1-13-11-18(19)22-17-12-15(7-8-16(13)17)23-24(20,21)10-9-14-5-3-2-4-6-14/h2-12H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8382 kcal/mol

Physical Properties
Molecular Weight: 342.371 g/mol	logS: -5.41534	SlogP: 3.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0265932	Sterimol/B1: 2.47983	Sterimol/B2: 3.75551	Sterimol/B3: 5.14816
Sterimol/B4: 6.13148	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 560.767	Positive charged surface: 256.959	Negative charged surface: 303.808	Volume: 298.5
Hydrophobic surface: 419.953	Hydrophilic surface: 140.814

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.