MMsINC Database Search


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

MMsINC code: MMs00853698

Type: Ionized
Formula: C₉H₁₃N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C9H13N2O4S2/c1-16(12,13)11-7-6-8-2-4-9(5-3-8)17(10,14)15/h2-5,11H,6-7H2,1H3,(H-,10,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4513 kcal/mol

Physical Properties
Molecular Weight: 277.345 g/mol	logS: -1.47937	SlogP: -0.25013	Reactive groups: 0

Topological Properties
Globularity: 0.0850857	Sterimol/B1: 2.52627	Sterimol/B2: 2.71033	Sterimol/B3: 4.67711
Sterimol/B4: 4.74638	Sterimol/L: 15.4678

Surface and Volume Properties
Accessible surface: 475.004	Positive charged surface: 213.885	Negative charged surface: 261.119	Volume: 227.75
Hydrophobic surface: 271.901	Hydrophilic surface: 203.103

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:

MMs00853697
CHEMDIV-ZINC00457034