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MMsINC code: MMs03759739

Type: Ionized
Formula: C₁₄H₁₄N₃O₅S-

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)/p-1/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8801 kcal/mol

Physical Properties
Molecular Weight: 336.348 g/mol	logS: -1.59282	SlogP: 1.20442	Reactive groups: 0

Topological Properties
Globularity: 0.0115887	Sterimol/B1: 1.969	Sterimol/B2: 2.42105	Sterimol/B3: 3.46433
Sterimol/B4: 8.50092	Sterimol/L: 16.5409

Surface and Volume Properties
Accessible surface: 554.541	Positive charged surface: 301.726	Negative charged surface: 252.814	Volume: 284.125
Hydrophobic surface: 316.581	Hydrophilic surface: 237.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs03759738
PUBCHEM-ZINC06483363