MMsINC Database Search


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

MMsINC code: MMs00910597

Type: Ionized
Formula: C₁₂H₁₉N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH2+]CCCC)cc1

InChI:

InChI=1/C12H19N3O3S/c1-2-3-8-14-9-12(16)15-10-4-6-11(7-5-10)19(13,17)18/h4-7,14H,2-3,8-9H2,1H3,(H3,13,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8067 kcal/mol

Physical Properties
Molecular Weight: 285.368 g/mol	logS: -2.62472	SlogP: -0.0398	Reactive groups: 0

Topological Properties
Globularity: 0.017613	Sterimol/B1: 2.77352	Sterimol/B2: 3.02754	Sterimol/B3: 3.39202
Sterimol/B4: 4.73889	Sterimol/L: 19.2858

Surface and Volume Properties
Accessible surface: 545.098	Positive charged surface: 333.245	Negative charged surface: 211.853	Volume: 264.5
Hydrophobic surface: 342.994	Hydrophilic surface: 202.104

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:

MMs00910596
CHEMDIV-ZINC03426963