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MMsINC code: MMs02594580

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S1\C(=C\C=C\c2occc2)\C(=O)N=C1Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H12N2O4S/c20-15-14(8-2-6-13-7-3-9-23-13)24-17(19-15)18-12-5-1-4-11(10-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b6-2+,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3172 kcal/mol

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

Topological Properties
Globularity: 0.0078767	Sterimol/B1: 2.30121	Sterimol/B2: 2.88461	Sterimol/B3: 2.99167
Sterimol/B4: 6.23097	Sterimol/L: 19.1493

Surface and Volume Properties
Accessible surface: 587.088	Positive charged surface: 283.47	Negative charged surface: 303.618	Volume: 299.5
Hydrophobic surface: 367.434	Hydrophilic surface: 219.654

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

MMs02594581
OTAVA-ZINC05374548