MMsINC Database Search


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MMsINC code: MMs00605878

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

S=C(Nc1ccccc1C(=O)[O-])NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O3S/c1-10-5-4-6-11(9-10)14(19)18-16(22)17-13-8-3-2-7-12(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)=44.0511 kcal/mol

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

Topological Properties
Globularity: 0.0191266	Sterimol/B1: 2.56047	Sterimol/B2: 3.88112	Sterimol/B3: 4.81288
Sterimol/B4: 5.63478	Sterimol/L: 17.3665

Surface and Volume Properties
Accessible surface: 537.827	Positive charged surface: 254.36	Negative charged surface: 283.468	Volume: 284.5
Hydrophobic surface: 360.313	Hydrophilic surface: 177.514

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:

MMs00605877
CHEMBRIDGE-ZINC00309267