MMsINC Database Search


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

MMsINC code: MMs02232462

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N(O)C(=O)C)cc1

InChI:

InChI=1/C8H9N2O4S/c1-6(11)10(12)7-2-4-8(5-3-7)15(9,13)14/h2-5,12H,1H3,(H-,9,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.928 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -1.64872	SlogP: 0.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0410275	Sterimol/B1: 2.8814	Sterimol/B2: 3.34924	Sterimol/B3: 3.42101
Sterimol/B4: 4.08298	Sterimol/L: 13.1296

Surface and Volume Properties
Accessible surface: 405.059	Positive charged surface: 180.603	Negative charged surface: 224.456	Volume: 186.5
Hydrophobic surface: 226.731	Hydrophilic surface: 178.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02232461
NCID-ZINC01572847