MMsINC Database Search


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MMsINC code: MMs01626368

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S₂+

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1C

InChI:

InChI=1/C16H21N3O2S2/c1-13-12-14(19-9-7-18(2)8-10-19)5-6-15(13)17-23(20,21)16-4-3-11-22-16/h3-6,11-12,17H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0289 kcal/mol

Physical Properties
Molecular Weight: 352.503 g/mol	logS: -3.12195	SlogP: 1.19202	Reactive groups: 0

Topological Properties
Globularity: 0.122265	Sterimol/B1: 2.2881	Sterimol/B2: 4.64292	Sterimol/B3: 4.75007
Sterimol/B4: 6.4873	Sterimol/L: 15.8612

Surface and Volume Properties
Accessible surface: 574.788	Positive charged surface: 379.317	Negative charged surface: 195.471	Volume: 327
Hydrophobic surface: 439.903	Hydrophilic surface: 134.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01626367
ENAMINE-ZINC05602402