MMsINC Database Search


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MMsINC code: MMs00532914

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(17)13(11-7-3-1-4-8-11)15-20(18,19)12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.528 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.24705	SlogP: 0.5516	Reactive groups: 0

Topological Properties
Globularity: 0.376698	Sterimol/B1: 2.35624	Sterimol/B2: 3.53604	Sterimol/B3: 4.29471
Sterimol/B4: 8.71119	Sterimol/L: 11.9336

Surface and Volume Properties
Accessible surface: 451.897	Positive charged surface: 226.736	Negative charged surface: 225.161	Volume: 256.625
Hydrophobic surface: 295.731	Hydrophilic surface: 156.166

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:

MMs00532913
CHEMBLOCK-ZINC02552528