MMsINC Database Search


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MMsINC code: MMs00593881

Type: Neutral
Formula: C₁₅H₁₄O₄S

SMILES:

S(\C(=C\C(OCC)=O)\C)C1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0502 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -5.14254	SlogP: 3.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0627569	Sterimol/B1: 2.34795	Sterimol/B2: 3.90744	Sterimol/B3: 5.20607
Sterimol/B4: 5.56382	Sterimol/L: 17.3369

Surface and Volume Properties
Accessible surface: 522.988	Positive charged surface: 294.939	Negative charged surface: 228.049	Volume: 262.25
Hydrophobic surface: 372.525	Hydrophilic surface: 150.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.