MMsINC Database Search


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MMsINC code: MMs02700966

Type: Neutral
Formula: C₁₈H₁₆O₅S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(OC(C(OC)=O)C)c2)C\1=O

InChI:

InChI=1/C18H16O5S/c1-10-6-7-24-16(10)9-15-17(19)13-5-4-12(8-14(13)23-15)22-11(2)18(20)21-3/h4-9,11H,1-3H3/b15-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.197 kcal/mol

Physical Properties
Molecular Weight: 344.387 g/mol	logS: -5.30139	SlogP: 3.61302	Reactive groups: 1

Topological Properties
Globularity: 0.0319445	Sterimol/B1: 2.418	Sterimol/B2: 2.91877	Sterimol/B3: 4.2938
Sterimol/B4: 5.79653	Sterimol/L: 19.5867

Surface and Volume Properties
Accessible surface: 592.471	Positive charged surface: 356.85	Negative charged surface: 235.621	Volume: 311.5
Hydrophobic surface: 503.802	Hydrophilic surface: 88.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.