MMsINC Database Search


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

MMsINC code: MMs03759738

Type: Neutral
Formula: C₁₄H₁₅N₃O₅S

SMILES:

S(O)(=O)(=O)c1ccc(N\N=C\c2c(O)c(ncc2CO)C)cc1

InChI:

InChI=1/C14H15N3O5S/c1-9-14(19)13(10(8-18)6-15-9)7-16-17-11-2-4-12(5-3-11)23(20,21)22/h2-7,17-19H,8H2,1H3,(H,20,21,22)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1253 kcal/mol

Physical Properties
Molecular Weight: 337.356 g/mol	logS: -1.5213	SlogP: 0.98132	Reactive groups: 0

Topological Properties
Globularity: 0.0132745	Sterimol/B1: 1.969	Sterimol/B2: 2.59344	Sterimol/B3: 2.99929
Sterimol/B4: 8.15052	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 558.728	Positive charged surface: 338.372	Negative charged surface: 220.356	Volume: 283.5
Hydrophobic surface: 311.303	Hydrophilic surface: 247.425

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03759739
PUBCHEM-ZINC06483363