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MMsINC code: MMs02593467

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S1\C(=C/C=C/c2occc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C18H14N2O4S/c1-11-7-8-12(17(22)23)10-14(11)19-18-20-16(21)15(25-18)6-2-4-13-5-3-9-24-13/h2-10H,1H3,(H,22,23)(H,19,20,21)/b4-2+,15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0394 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.39655	SlogP: 3.92482	Reactive groups: 0

Topological Properties
Globularity: 0.00288731	Sterimol/B1: 2.14039	Sterimol/B2: 2.58118	Sterimol/B3: 2.76041
Sterimol/B4: 8.58489	Sterimol/L: 18.5785

Surface and Volume Properties
Accessible surface: 599.214	Positive charged surface: 294.694	Negative charged surface: 304.521	Volume: 315
Hydrophobic surface: 395.424	Hydrophilic surface: 203.79

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02593468
OTAVA-ZINC05372764