MMsINC Database Search


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MMsINC code: MMs00399226

Type: Tautomer
Formula: C₁₅H₁₁NO₄S

SMILES:

s1cccc1/C(/O)=C/1\C(NC(=O)C\1=O)c1cc(O)ccc1

InChI:

InChI=1/C15H11NO4S/c17-9-4-1-3-8(7-9)12-11(14(19)15(20)16-12)13(18)10-5-2-6-21-10/h1-7,12,17-18H,(H,16,20)/b13-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1652 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.41331	SlogP: 2.2585	Reactive groups: 1

Topological Properties
Globularity: 0.169013	Sterimol/B1: 2.45527	Sterimol/B2: 4.59686	Sterimol/B3: 5.39371
Sterimol/B4: 5.8789	Sterimol/L: 13.0797

Surface and Volume Properties
Accessible surface: 486.992	Positive charged surface: 257.088	Negative charged surface: 229.904	Volume: 258
Hydrophobic surface: 303.628	Hydrophilic surface: 183.364

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Parent related molecule:

MMs00399224
ASINEX-ZINC04901828