MMsINC Database Search


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MMsINC code: MMs02865423

Type: Ionized
Formula: C₁₁H₁₇N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCCCC[NH3+]

InChI:

InChI=1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0282 kcal/mol

Physical Properties
Molecular Weight: 271.341 g/mol	logS: -1.85252	SlogP: -0.5899	Reactive groups: 0

Topological Properties
Globularity: 0.0436948	Sterimol/B1: 2.50524	Sterimol/B2: 3.22722	Sterimol/B3: 3.59278
Sterimol/B4: 5.12334	Sterimol/L: 17.2969

Surface and Volume Properties
Accessible surface: 512.928	Positive charged surface: 326.536	Negative charged surface: 186.391	Volume: 246.875
Hydrophobic surface: 278.706	Hydrophilic surface: 234.222

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

MMs02865422
PUBCHEM-ZINC02047513