MMsINC Database Search


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MMsINC code: MMs03161019

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C16H17NO4S/c1-12-3-5-13(6-4-12)11-17(22(2,20)21)15-9-7-14(8-10-15)16(18)19/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)=48.7653 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.77011	SlogP: 1.59112	Reactive groups: 0

Topological Properties
Globularity: 0.130104	Sterimol/B1: 3.06248	Sterimol/B2: 3.85369	Sterimol/B3: 4.04454
Sterimol/B4: 7.18729	Sterimol/L: 15.2335

Surface and Volume Properties
Accessible surface: 527.222	Positive charged surface: 262.957	Negative charged surface: 264.265	Volume: 293.5
Hydrophobic surface: 371.962	Hydrophilic surface: 155.26

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:

MMs03161018
PUBCHEM-ZINC04703676