MMsINC Database Search


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MMsINC code: MMs01260670

Type: Ionized
Formula: C₁₆H₂₁N₂O₂S₂+

SMILES:

s1c(ccc1S(=O)(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C16H20N2O2S2/c1-14-7-8-16(21-14)22(19,20)18-11-9-17(10-12-18)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8547 kcal/mol

Physical Properties
Molecular Weight: 337.488 g/mol	logS: -3.36708	SlogP: 1.41232	Reactive groups: 0

Topological Properties
Globularity: 0.128654	Sterimol/B1: 2.68711	Sterimol/B2: 3.06363	Sterimol/B3: 5.26949
Sterimol/B4: 7.04174	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 575.86	Positive charged surface: 349.331	Negative charged surface: 226.529	Volume: 316.125
Hydrophobic surface: 490.697	Hydrophilic surface: 85.163

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:

MMs01260669
ENAMINE-ZINC02628628