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MMsINC code: MMs02594582

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S1\C(=C/C=C/c2occc2)\C(=O)N=C1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H12N2O4S/c20-15-14(5-1-3-13-4-2-10-23-13)24-17(19-15)18-12-8-6-11(7-9-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b3-1+,14-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5152 kcal/mol

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

Topological Properties
Globularity: 0.00498971	Sterimol/B1: 2.34823	Sterimol/B2: 2.6561	Sterimol/B3: 3.72712
Sterimol/B4: 5.08687	Sterimol/L: 20.6406

Surface and Volume Properties
Accessible surface: 589.026	Positive charged surface: 282.307	Negative charged surface: 306.72	Volume: 298.625
Hydrophobic surface: 364.422	Hydrophilic surface: 224.604

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

MMs02594583
OTAVA-ZINC05374549