MMsINC Database Search


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MMsINC code: MMs01630884

Type: Ionized
Formula: C₉H₁₃N₂O₄S₂-

SMILES:

S(=O)([O-])(=[NH])c1cc(NS(=O)(=O)CCC)ccc1

InChI:

InChI=1/C9H13N2O4S2/c1-2-6-16(12,13)11-8-4-3-5-9(7-8)17(10,14)15/h3-5,7,11H,2,6H2,1H3,(H-,10,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.03325 kcal/mol

Physical Properties
Molecular Weight: 277.345 g/mol	logS: -2.00284	SlogP: 0.8099	Reactive groups: 0

Topological Properties
Globularity: 0.173536	Sterimol/B1: 2.71102	Sterimol/B2: 2.92724	Sterimol/B3: 4.68029
Sterimol/B4: 6.17853	Sterimol/L: 12.8794

Surface and Volume Properties
Accessible surface: 460.164	Positive charged surface: 217.661	Negative charged surface: 242.503	Volume: 227.375
Hydrophobic surface: 249.138	Hydrophilic surface: 211.026

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:

MMs01630883
ENAMINE-ZINC05652631