MMsINC Database Search


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MMsINC code: MMs02698591

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S(C)c1ncccc1C(Oc1ccc(cc1OC)C=O)=O

InChI:

InChI=1/C15H13NO4S/c1-19-13-8-10(9-17)5-6-12(13)20-15(18)11-4-3-7-16-14(11)21-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9338 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -3.62995	SlogP: 2.8438	Reactive groups: 1

Topological Properties
Globularity: 0.169188	Sterimol/B1: 2.33853	Sterimol/B2: 3.74191	Sterimol/B3: 5.7017
Sterimol/B4: 6.70778	Sterimol/L: 15.1197

Surface and Volume Properties
Accessible surface: 534.939	Positive charged surface: 353.198	Negative charged surface: 181.741	Volume: 272.75
Hydrophobic surface: 409.249	Hydrophilic surface: 125.69

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.