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MMsINC code: MMs02593465

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S1\C(=C/C=C/c2occc2)\C(=O)N=C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H12N2O4S/c20-15-14(9-3-5-11-6-4-10-23-11)24-17(19-15)18-13-8-2-1-7-12(13)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b5-3+,14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7319 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -5.23608	SlogP: 3.6164	Reactive groups: 0

Topological Properties
Globularity: 0.00181791	Sterimol/B1: 2.35837	Sterimol/B2: 2.43203	Sterimol/B3: 2.52671
Sterimol/B4: 6.90388	Sterimol/L: 19.0721

Surface and Volume Properties
Accessible surface: 576.163	Positive charged surface: 273.931	Negative charged surface: 302.232	Volume: 297.25
Hydrophobic surface: 374.436	Hydrophilic surface: 201.727

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

MMs02593466
OTAVA-ZINC05372760