MMsINC Database Search


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MMsINC code: MMs00177788

Type: Ionized
Formula: C₁₄H₁₃N₂O₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.743 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.01285	SlogP: 0.1986	Reactive groups: 0

Topological Properties
Globularity: 0.140146	Sterimol/B1: 2.28628	Sterimol/B2: 3.28309	Sterimol/B3: 5.145
Sterimol/B4: 8.51196	Sterimol/L: 15.3947

Surface and Volume Properties
Accessible surface: 527.512	Positive charged surface: 299.074	Negative charged surface: 228.437	Volume: 276.375
Hydrophobic surface: 338.178	Hydrophilic surface: 189.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00177787
ASINEX-ZINC00814654