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MMsINC code: MMs01317942

Type: Neutral
Formula: C₁₆H₁₄NO₃S-

SMILES:

S(CC(=O)NCc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8152 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -4.5766	SlogP: 1.725	Reactive groups: 0

Topological Properties
Globularity: 0.0705862	Sterimol/B1: 3.37095	Sterimol/B2: 3.46265	Sterimol/B3: 3.84455
Sterimol/B4: 6.98242	Sterimol/L: 14.4839

Surface and Volume Properties
Accessible surface: 550.33	Positive charged surface: 266.896	Negative charged surface: 283.434	Volume: 280.375
Hydrophobic surface: 392.983	Hydrophilic surface: 157.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01317943
ENAMINE-ZINC03228950