MMsINC Database Search


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MMsINC code: MMs00177787

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C14H14N2O5S/c1-21-12-5-4-11(14(17)18)7-13(12)22(19,20)16-9-10-3-2-6-15-8-10/h2-8,16H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9849 kcal/mol

Physical Properties
Molecular Weight: 322.341 g/mol	logS: -1.7524	SlogP: 1.5333	Reactive groups: 0

Topological Properties
Globularity: 0.129871	Sterimol/B1: 2.0411	Sterimol/B2: 4.41322	Sterimol/B3: 4.54501
Sterimol/B4: 7.37211	Sterimol/L: 16.0155

Surface and Volume Properties
Accessible surface: 529.253	Positive charged surface: 325.233	Negative charged surface: 204.02	Volume: 276.25
Hydrophobic surface: 333.68	Hydrophilic surface: 195.573

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

MMs00177788
ASINEX-ZINC00814654