MMsINC Database Search


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MMsINC code: MMs00130876

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2391 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.80282	SlogP: 2.9093	Reactive groups: 0

Topological Properties
Globularity: 0.0112445	Sterimol/B1: 2.68991	Sterimol/B2: 3.01631	Sterimol/B3: 4.4579
Sterimol/B4: 5.20634	Sterimol/L: 19.7921

Surface and Volume Properties
Accessible surface: 595.727	Positive charged surface: 389.462	Negative charged surface: 206.265	Volume: 300.875
Hydrophobic surface: 399.682	Hydrophilic surface: 196.045

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00130877
ASINEX-ZINC00415175