MMsINC Database Search


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MMsINC code: MMs01729993

Type: Ionized
Formula: C₁₅H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(=O)[O-])\C=C\c1ccccc1

InChI:

InChI=1/C15H13NO5S/c17-14-10-12(6-7-13(14)15(18)19)16-22(20,21)9-8-11-4-2-1-3-5-11/h1-10,16-17H,(H,18,19)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3856 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.13123	SlogP: 1.1683	Reactive groups: 0

Topological Properties
Globularity: 0.111899	Sterimol/B1: 3.00704	Sterimol/B2: 3.05197	Sterimol/B3: 4.05236
Sterimol/B4: 7.87467	Sterimol/L: 14.248

Surface and Volume Properties
Accessible surface: 515.482	Positive charged surface: 228.999	Negative charged surface: 286.483	Volume: 272
Hydrophobic surface: 312.08	Hydrophilic surface: 203.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01729992
IBS-ZINC00103060