MMsINC Database Search


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MMsINC code: MMs00606383

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O3S/c1-10-3-2-4-12(9-10)14(19)18-16(22)17-13-7-5-11(6-8-13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1843 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -5.52213	SlogP: 1.48532	Reactive groups: 0

Topological Properties
Globularity: 0.0423279	Sterimol/B1: 2.45742	Sterimol/B2: 3.96388	Sterimol/B3: 4.37389
Sterimol/B4: 5.05636	Sterimol/L: 18.4478

Surface and Volume Properties
Accessible surface: 562.002	Positive charged surface: 260.792	Negative charged surface: 301.21	Volume: 290.125
Hydrophobic surface: 351.831	Hydrophilic surface: 210.171

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

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Parent related molecule:

MMs00606382
CHEMBRIDGE-ZINC00311071