MMsINC Database Search


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MMsINC code: MMs03321632

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C16H17NO4S/c18-16(19)15(11-13-7-3-1-4-8-13)17-22(20,21)12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6254 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.25256	SlogP: 0.73357	Reactive groups: 0

Topological Properties
Globularity: 0.193696	Sterimol/B1: 2.49	Sterimol/B2: 3.739	Sterimol/B3: 3.86246
Sterimol/B4: 8.96327	Sterimol/L: 13.1788

Surface and Volume Properties
Accessible surface: 526.476	Positive charged surface: 258.515	Negative charged surface: 267.961	Volume: 291.125
Hydrophobic surface: 383.018	Hydrophilic surface: 143.458

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:

MMs03321631
PUBCHEM-ZINC05603650