MMsINC Database Search


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MMsINC code: MMs02109198

Type: Ionized
Formula: C₁₄H₁₁N₂O₃S-

SMILES:

S(c1ccccc1C(=O)[O-])c1ccc(nc1)NC(=O)C

InChI:

InChI=1/C14H12N2O3S/c1-9(17)16-13-7-6-10(8-15-13)20-12-5-3-2-4-11(12)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.288 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.72256	SlogP: 1.5547	Reactive groups: 0

Topological Properties
Globularity: 0.119475	Sterimol/B1: 3.1975	Sterimol/B2: 3.84054	Sterimol/B3: 4.36248
Sterimol/B4: 5.36163	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 504.136	Positive charged surface: 256.367	Negative charged surface: 247.768	Volume: 258.5
Hydrophobic surface: 323.791	Hydrophilic surface: 180.345

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:

MMs02109197
KEYORGANICS-ZINC01405775