MMsINC Database Search


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

MMsINC code: MMs03118618

Type: Ionized
Formula: C₁₄H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(N(C)C)N1CC[NH+](CC1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C14H28N4O3S/c1-16(2)22(20,21)18-10-8-17(9-11-18)12-14(19)15-13-6-4-3-5-7-13/h13H,3-12H2,1-2H3,(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8903 kcal/mol

Physical Properties
Molecular Weight: 333.477 g/mol	logS: -0.9135	SlogP: -1.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0498269	Sterimol/B1: 2.09947	Sterimol/B2: 3.65065	Sterimol/B3: 3.95891
Sterimol/B4: 7.07119	Sterimol/L: 17.1292

Surface and Volume Properties
Accessible surface: 591.671	Positive charged surface: 486.273	Negative charged surface: 105.398	Volume: 325.375
Hydrophobic surface: 471.424	Hydrophilic surface: 120.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03118617
PUBCHEM-ZINC04395156