MMsINC Database Search


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MMsINC code: MMs00108038

Type: Ionized
Formula: C₁₃H₂₁N₂O₂S₂+

SMILES:

S(C)c1ccc(cc1)C[NH+]1CCN(S(=O)(=O)C)CC1

InChI:

InChI=1/C13H20N2O2S2/c1-18-13-5-3-12(4-6-13)11-14-7-9-15(10-8-14)19(2,16)17/h3-6H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8095 kcal/mol

Physical Properties
Molecular Weight: 301.455 g/mol	logS: -2.28622	SlogP: 0.335	Reactive groups: 0

Topological Properties
Globularity: 0.0964905	Sterimol/B1: 2.08494	Sterimol/B2: 3.74908	Sterimol/B3: 3.9268
Sterimol/B4: 6.46946	Sterimol/L: 15.7816

Surface and Volume Properties
Accessible surface: 532.263	Positive charged surface: 327.345	Negative charged surface: 204.917	Volume: 286.125
Hydrophobic surface: 400.031	Hydrophilic surface: 132.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00108037
ASINEX-ZINC00283485