MMsINC Database Search


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MMsINC code: MMs03753309

Type: Ionized
Formula: C₁₃H₁₀N₂O₅S₂-2

SMILES:

S1C=CC(=NC1C(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H12N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-5,10-11H,6H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6553 kcal/mol

Physical Properties
Molecular Weight: 338.364 g/mol	logS: -3.63187	SlogP: -1.69723	Reactive groups: 0

Topological Properties
Globularity: 0.10048	Sterimol/B1: 3.51239	Sterimol/B2: 4.00298	Sterimol/B3: 4.42492
Sterimol/B4: 4.94877	Sterimol/L: 16.2037

Surface and Volume Properties
Accessible surface: 533.402	Positive charged surface: 208.895	Negative charged surface: 324.507	Volume: 274.125
Hydrophobic surface: 290.847	Hydrophilic surface: 242.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03753308
PUBCHEM-ZINC06473043