MMsINC Database Search


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MMsINC code: MMs00044975

Type: Neutral
Formula: C₁₅H₁₁NO₄S

SMILES:

S(=O)(=O)(n1c2c(cc1C(O)=O)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5229 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.73806	SlogP: 2.5765	Reactive groups: 0

Topological Properties
Globularity: 0.1297	Sterimol/B1: 2.13515	Sterimol/B2: 3.37484	Sterimol/B3: 5.24875
Sterimol/B4: 7.19361	Sterimol/L: 12.7854

Surface and Volume Properties
Accessible surface: 468.793	Positive charged surface: 215.231	Negative charged surface: 248.007	Volume: 257.125
Hydrophobic surface: 342.347	Hydrophilic surface: 126.446

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

MMs00044976
APOLLO-ZINC00158575