MMsINC Database Search


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MMsINC code: MMs00382861

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)=O)C

InChI:

InChI=1/C17H16N2O4S/c1-11(17(22)23)18-16(21)14(10-13-8-5-9-24-13)19-15(20)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,21)(H,19,20)(H,22,23)/b14-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.431 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.17257	SlogP: 2.1083	Reactive groups: 0

Topological Properties
Globularity: 0.0442721	Sterimol/B1: 2.48988	Sterimol/B2: 3.2639	Sterimol/B3: 4.05562
Sterimol/B4: 8.97785	Sterimol/L: 15.9616

Surface and Volume Properties
Accessible surface: 563.312	Positive charged surface: 298.691	Negative charged surface: 264.621	Volume: 308.75
Hydrophobic surface: 409.022	Hydrophilic surface: 154.29

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00382862
ASINEX-ZINC04853267