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MMsINC code: MMs02814341

Type: Ionized
Formula: C₁₁H₁₉N₃O₅S₃

SMILES:

s1c2S(=O)(=O)N(CC([NH2+]CC)c2cc1S(=O)([O-])=[NH])CCOC

InChI:

InChI=1/C11H18N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H-,12,15,16)/q-1/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2691 kcal/mol

Physical Properties
Molecular Weight: 369.487 g/mol	logS: -2.16051	SlogP: -0.9097	Reactive groups: 0

Topological Properties
Globularity: 0.132545	Sterimol/B1: 2.35741	Sterimol/B2: 4.10189	Sterimol/B3: 4.32437
Sterimol/B4: 9.78593	Sterimol/L: 15.3886

Surface and Volume Properties
Accessible surface: 575.639	Positive charged surface: 329.617	Negative charged surface: 246.022	Volume: 298
Hydrophobic surface: 352.562	Hydrophilic surface: 223.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02814340
PUBCHEM-ZINC01554774