MMsINC Database Search


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MMsINC code: MMs01306772

Type: Neutral
Formula: C₁₆H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H23N3O3S/c1-17-9-11-18(12-10-17)16(20)14-5-4-6-15(13-14)23(21,22)19-7-2-3-8-19/h4-6,13H,2-3,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6016 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -1.9133	SlogP: -0.5584	Reactive groups: 0

Topological Properties
Globularity: 0.0925039	Sterimol/B1: 3.44405	Sterimol/B2: 3.78375	Sterimol/B3: 4.9835
Sterimol/B4: 5.5006	Sterimol/L: 16.4427

Surface and Volume Properties
Accessible surface: 572.705	Positive charged surface: 426.348	Negative charged surface: 146.357	Volume: 321.375
Hydrophobic surface: 432.069	Hydrophilic surface: 140.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01306773
ENAMINE-ZINC03208351