MMsINC Database Search


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MMsINC code: MMs02813905

Type: Ionized
Formula: C₁₁H₁₈N₂O₄S₃

SMILES:

s1c2S(=O)(=O)CCC([NH2+]CC(C)C)c2cc1S(=O)([O-])=[NH]

InChI:

InChI=1/C11H17N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H-,12,16,17)/q-1/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.047 kcal/mol

Physical Properties
Molecular Weight: 338.473 g/mol	logS: -2.85031	SlogP: 0.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0642329	Sterimol/B1: 3.0473	Sterimol/B2: 3.68537	Sterimol/B3: 5.47682
Sterimol/B4: 5.95185	Sterimol/L: 14.3355

Surface and Volume Properties
Accessible surface: 527.558	Positive charged surface: 256.147	Negative charged surface: 271.41	Volume: 279.5
Hydrophobic surface: 296.766	Hydrophilic surface: 230.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
Chiral centers: 1

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:

MMs02813904
PUBCHEM-ZINC01536771