MMsINC Database Search


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MMsINC code: MMs02581114

Type: Ionized
Formula: C₁₁H₁₉N₂O₂S₂+

SMILES:

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

InChI:

InChI=1/C11H18N2O2S2/c1-3-12-6-8-13(9-7-12)17(14,15)11-5-4-10(2)16-11/h4-5H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3457 kcal/mol

Physical Properties
Molecular Weight: 275.417 g/mol	logS: -1.92639	SlogP: -0.03438	Reactive groups: 0

Topological Properties
Globularity: 0.23709	Sterimol/B1: 2.54893	Sterimol/B2: 3.24092	Sterimol/B3: 4.52753
Sterimol/B4: 7.27966	Sterimol/L: 12.3349

Surface and Volume Properties
Accessible surface: 476.512	Positive charged surface: 314.718	Negative charged surface: 161.794	Volume: 253
Hydrophobic surface: 365.601	Hydrophilic surface: 110.911

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:

MMs02581113
OTAVA-ZINC02888892