MMsINC Database Search


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MMsINC code: MMs01870651

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S(=O)(=O)([O-])CCNC(=O)c1cccnc1

InChI:

InChI=1/C8H10N2O4S/c11-8(7-2-1-3-9-6-7)10-4-5-15(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4365 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.36494	SlogP: -0.6434	Reactive groups: 0

Topological Properties
Globularity: 0.0432681	Sterimol/B1: 2.72652	Sterimol/B2: 2.83559	Sterimol/B3: 3.19819
Sterimol/B4: 4.51538	Sterimol/L: 13.848

Surface and Volume Properties
Accessible surface: 411.031	Positive charged surface: 219.28	Negative charged surface: 191.752	Volume: 185.75
Hydrophobic surface: 230.386	Hydrophilic surface: 180.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01870650
IBS-ZINC03171831