MMsINC Database Search


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MMsINC code: MMs00794162

Type: Ionized
Formula: C₁₆H₁₄NO₄S-

SMILES:

S(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H15NO4S/c1-10-2-5-12(6-3-10)22-9-15(19)17-14-7-4-11(18)8-13(14)16(20)21/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.349 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.74453	SlogP: 1.79492	Reactive groups: 0

Topological Properties
Globularity: 0.0126077	Sterimol/B1: 2.51305	Sterimol/B2: 3.49559	Sterimol/B3: 4.43711
Sterimol/B4: 5.23331	Sterimol/L: 17.9057

Surface and Volume Properties
Accessible surface: 551.084	Positive charged surface: 278.954	Negative charged surface: 272.13	Volume: 285.875
Hydrophobic surface: 360.69	Hydrophilic surface: 190.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00794161
CHEMBRIDGE-ZINC04826871