MMsINC Database Search


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MMsINC code: MMs00362967

Type: Neutral
Formula: C₁₄H₁₁NO₅S

SMILES:

s1cccc1CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C14H11NO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6H,7H2,(H,15,16)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8583 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -3.16181	SlogP: 2.32567	Reactive groups: 0

Topological Properties
Globularity: 0.0416456	Sterimol/B1: 3.21311	Sterimol/B2: 3.70098	Sterimol/B3: 4.83921
Sterimol/B4: 5.40449	Sterimol/L: 15.7386

Surface and Volume Properties
Accessible surface: 527.122	Positive charged surface: 275.856	Negative charged surface: 251.267	Volume: 257.875
Hydrophobic surface: 291.854	Hydrophilic surface: 235.268

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00362968
ASINEX-ZINC04713486