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MMsINC code: MMs02593386

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H14N2O4S/c1-24-12-8-6-11(7-9-12)10-15-16(21)20-18(25-15)19-14-5-3-2-4-13(14)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.196 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.02907	SlogP: 3.4758	Reactive groups: 0

Topological Properties
Globularity: 0.0126805	Sterimol/B1: 2.73186	Sterimol/B2: 2.79776	Sterimol/B3: 4.17342
Sterimol/B4: 6.45257	Sterimol/L: 18.7348

Surface and Volume Properties
Accessible surface: 589.56	Positive charged surface: 338.234	Negative charged surface: 251.326	Volume: 312
Hydrophobic surface: 388.672	Hydrophilic surface: 200.888

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

MMs02593387
OTAVA-ZINC05372550