MMsINC Database Search


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MMsINC code: MMs02222819

Type: Ionized
Formula: C₁₅H₁₁N₂O₃S-

SMILES:

S=C(Nc1ccccc1C(=O)[O-])NC(=O)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c18-13(10-6-2-1-3-7-10)17-15(21)16-12-9-5-4-8-11(12)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9022 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -5.04821	SlogP: 1.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0109004	Sterimol/B1: 2.57489	Sterimol/B2: 2.97209	Sterimol/B3: 4.16927
Sterimol/B4: 6.37179	Sterimol/L: 16.1596

Surface and Volume Properties
Accessible surface: 518.023	Positive charged surface: 230.552	Negative charged surface: 287.471	Volume: 270.625
Hydrophobic surface: 337.52	Hydrophilic surface: 180.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02222818
NCID-ZINC01560373