MMsINC Database Search


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MMsINC code: MMs01974824

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccccc1C

InChI:

InChI=1/C16H17NO4S/c1-12-7-5-6-10-15(12)22(20,21)17-14(11-16(18)19)13-8-3-2-4-9-13/h2-10,14,17H,11H2,1H3,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.63665 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.28944	SlogP: 1.25012	Reactive groups: 0

Topological Properties
Globularity: 0.275089	Sterimol/B1: 2.30759	Sterimol/B2: 3.30429	Sterimol/B3: 5.28671
Sterimol/B4: 8.74109	Sterimol/L: 13.4061

Surface and Volume Properties
Accessible surface: 491.606	Positive charged surface: 256.578	Negative charged surface: 235.028	Volume: 289.25
Hydrophobic surface: 349.45	Hydrophilic surface: 142.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01974823
IFLAB-ZINC00134795