MMsINC Database Search


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MMsINC code: MMs00130877

Type: Ionized
Formula: C₁₆H₁₅N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H16N2O4S/c1-2-22-12-7-5-11(6-8-12)18-14(19)10-23-15-13(16(20)21)4-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7649 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.06327	SlogP: 1.5746	Reactive groups: 0

Topological Properties
Globularity: 0.021464	Sterimol/B1: 3.02997	Sterimol/B2: 3.41982	Sterimol/B3: 4.14095
Sterimol/B4: 6.39239	Sterimol/L: 17.4146

Surface and Volume Properties
Accessible surface: 561.371	Positive charged surface: 310.689	Negative charged surface: 250.682	Volume: 300.625
Hydrophobic surface: 377.475	Hydrophilic surface: 183.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00130876
ASINEX-ZINC00415175