MMsINC Database Search


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MMsINC code: MMs02402516

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.836 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.29358	SlogP: 2.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0285862	Sterimol/B1: 2.55961	Sterimol/B2: 2.96726	Sterimol/B3: 3.16528
Sterimol/B4: 7.34122	Sterimol/L: 16.6344

Surface and Volume Properties
Accessible surface: 559.035	Positive charged surface: 307.36	Negative charged surface: 251.675	Volume: 296.5
Hydrophobic surface: 369.841	Hydrophilic surface: 189.194

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02402517
NCID-ZINC04771295