MMsINC Database Search


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MMsINC code: MMs03202896

Type: Ionized
Formula: C₁₄H₂₃N₂O₃S-

SMILES:

S(=O)(=O)([O-])CCCCN(CCCC)c1ccc(N)cc1

InChI:

InChI=1/C14H24N2O3S/c1-2-3-10-16(11-4-5-12-20(17,18)19)14-8-6-13(15)7-9-14/h6-9H,2-5,10-12,15H2,1H3,(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5267 kcal/mol

Physical Properties
Molecular Weight: 299.415 g/mol	logS: -2.57298	SlogP: 2.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0676295	Sterimol/B1: 2.31975	Sterimol/B2: 2.4775	Sterimol/B3: 3.64264
Sterimol/B4: 10.9929	Sterimol/L: 14.8403

Surface and Volume Properties
Accessible surface: 565.681	Positive charged surface: 351.131	Negative charged surface: 214.55	Volume: 291.375
Hydrophobic surface: 358.189	Hydrophilic surface: 207.492

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

MMs03202895
PUBCHEM-ZINC05114648