MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02827777

Type: Neutral
Formula: C₁₄H₁₄N₄O₅S

SMILES:

S(=O)(=O)(NC(=O)Nc1nc(cc(n1)C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.2967 kcal/mol

Physical Properties
Molecular Weight: 350.355 g/mol	logS: -3.57592	SlogP: 1.30204	Reactive groups: 0

Topological Properties
Globularity: 0.116899	Sterimol/B1: 2.16053	Sterimol/B2: 4.09037	Sterimol/B3: 4.66319
Sterimol/B4: 7.43707	Sterimol/L: 13.912

Surface and Volume Properties
Accessible surface: 560.161	Positive charged surface: 330.379	Negative charged surface: 229.782	Volume: 290.125
Hydrophobic surface: 349.301	Hydrophilic surface: 210.86

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02827778
PUBCHEM-ZINC01854808