MMsINC Database Search


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MMsINC code: MMs00283845

Type: Neutral
Formula: C₁₅H₉NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)NC1=O

InChI:

InChI=1/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8519 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -5.20681	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.00324889	Sterimol/B1: 2.18833	Sterimol/B2: 2.64384	Sterimol/B3: 4.18747
Sterimol/B4: 6.47317	Sterimol/L: 14.1164

Surface and Volume Properties
Accessible surface: 511.985	Positive charged surface: 248.388	Negative charged surface: 263.598	Volume: 261
Hydrophobic surface: 256.695	Hydrophilic surface: 255.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00283846
ASINEX-ZINC03029889