MMsINC Database Search


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MMsINC code: MMs00605822

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O3S/c1-10-4-2-5-11(8-10)14(19)18-16(22)17-13-7-3-6-12(9-13)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)=62.4552 kcal/mol

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

Topological Properties
Globularity: 0.03498	Sterimol/B1: 2.32953	Sterimol/B2: 3.70079	Sterimol/B3: 5.38872
Sterimol/B4: 5.70556	Sterimol/L: 17.192

Surface and Volume Properties
Accessible surface: 561.235	Positive charged surface: 259.372	Negative charged surface: 301.863	Volume: 285.5
Hydrophobic surface: 353.425	Hydrophilic surface: 207.81

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:

MMs00605821
CHEMBRIDGE-ZINC00309026