MMsINC Database Search


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MMsINC code: MMs02594581

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S-

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)/p-1/b6-2+,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1669 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.49653	SlogP: 2.2817	Reactive groups: 0

Topological Properties
Globularity: 4.07892e-06	Sterimol/B1: 2.17564	Sterimol/B2: 2.19436	Sterimol/B3: 2.51138
Sterimol/B4: 6.83454	Sterimol/L: 19.999

Surface and Volume Properties
Accessible surface: 585.514	Positive charged surface: 248.02	Negative charged surface: 337.494	Volume: 299.375
Hydrophobic surface: 368.517	Hydrophilic surface: 216.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02594580
OTAVA-ZINC05374548