MMsINC Database Search


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MMsINC code: MMs03133271

Type: Ionized
Formula: C₁₃H₂₁N₂O₃S-

SMILES:

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

InChI:

InChI=1/C13H22N2O3S/c1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13/h5-8H,2-4,9-11,14H2,1H3,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.548 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -2.37121	SlogP: 1.8106	Reactive groups: 0

Topological Properties
Globularity: 0.0895317	Sterimol/B1: 2.57122	Sterimol/B2: 3.68849	Sterimol/B3: 4.00942
Sterimol/B4: 8.83029	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 534.979	Positive charged surface: 325.364	Negative charged surface: 209.615	Volume: 271.875
Hydrophobic surface: 328.195	Hydrophilic surface: 206.784

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:

MMs03133270
PUBCHEM-ZINC04552220