MMsINC Database Search


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MMsINC code: MMs00399224

Type: Neutral
Formula: C₁₅H₁₁NO₄S

SMILES:

s1cccc1C(=O)C=1C(NC(=O)C=1O)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/h1-7,12,17,19H,(H,16,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0245 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.41331	SlogP: 2.4151	Reactive groups: 1

Topological Properties
Globularity: 0.182729	Sterimol/B1: 3.07277	Sterimol/B2: 4.37775	Sterimol/B3: 4.91836
Sterimol/B4: 6.56779	Sterimol/L: 12.4065

Surface and Volume Properties
Accessible surface: 489.859	Positive charged surface: 244.007	Negative charged surface: 245.852	Volume: 257.25
Hydrophobic surface: 292.442	Hydrophilic surface: 197.417

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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Ions/Tautomers related molecules

MMs00399225
ASINEX-ZINC04901828