MMsINC Database Search


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MMsINC code: MMs03188963

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(CC(=O)[O-])c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO4S/c1-12-3-7-14(8-4-12)17(11-16(18)19)22(20,21)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.933 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.32643	SlogP: 1.24864	Reactive groups: 0

Topological Properties
Globularity: 0.136021	Sterimol/B1: 2.81924	Sterimol/B2: 2.8404	Sterimol/B3: 4.85668
Sterimol/B4: 8.85171	Sterimol/L: 13.3172

Surface and Volume Properties
Accessible surface: 526.08	Positive charged surface: 273.943	Negative charged surface: 252.138	Volume: 291.375
Hydrophobic surface: 397.574	Hydrophilic surface: 128.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03188962
PUBCHEM-ZINC05010144