MMsINC Database Search


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MMsINC code: MMs00044970

Type: Neutral
Formula: C₁₅H₁₁NO₄S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)C(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5746 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.58514	SlogP: 2.5765	Reactive groups: 0

Topological Properties
Globularity: 0.131606	Sterimol/B1: 2.17823	Sterimol/B2: 4.51439	Sterimol/B3: 5.56835
Sterimol/B4: 5.76522	Sterimol/L: 12.8864

Surface and Volume Properties
Accessible surface: 482.239	Positive charged surface: 215.56	Negative charged surface: 261.161	Volume: 256.5
Hydrophobic surface: 318.22	Hydrophilic surface: 164.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00044971
APOLLO-ZINC00158570