MMsINC Database Search


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MMsINC code: MMs02174991

Type: Ionized
Formula: C₁₆H₂₁N₂O₂S₂+

SMILES:

s1cccc1S(=O)(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C16H20N2O2S2/c19-22(20,16-7-4-12-21-16)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-7,12,15,17H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1381 kcal/mol

Physical Properties
Molecular Weight: 337.488 g/mol	logS: -3.38165	SlogP: 1.5403	Reactive groups: 0

Topological Properties
Globularity: 0.0965163	Sterimol/B1: 2.95184	Sterimol/B2: 3.0876	Sterimol/B3: 4.50241
Sterimol/B4: 6.70994	Sterimol/L: 14.9792

Surface and Volume Properties
Accessible surface: 571.735	Positive charged surface: 327.735	Negative charged surface: 244.001	Volume: 314.75
Hydrophobic surface: 470.675	Hydrophilic surface: 101.06

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

search links for this molecule:

Parent related molecule:

MMs02174990
MAYBRIDGE-ZINC04395054