MMsINC Database Search


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MMsINC code: MMs00097739

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H13NO5S/c1-20-12-7-5-11(6-8-12)15-21(18,19)13-4-2-3-10(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.578 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.0665	SlogP: 2.1942	Reactive groups: 0

Topological Properties
Globularity: 0.155145	Sterimol/B1: 2.58925	Sterimol/B2: 4.02027	Sterimol/B3: 4.42526
Sterimol/B4: 6.63921	Sterimol/L: 14.7306

Surface and Volume Properties
Accessible surface: 500.931	Positive charged surface: 293.689	Negative charged surface: 207.242	Volume: 262.25
Hydrophobic surface: 313.872	Hydrophilic surface: 187.059

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00097740
ASINEX-ZINC00243057