MMsINC Database Search


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MMsINC code: MMs02338505

Type: Ionized
Formula: C₁₁H₁₈NO₂S+

SMILES:

S(=O)(=O)(Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C11H17NO2S/c1-12(2)8-9-15(13,14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9085 kcal/mol

Physical Properties
Molecular Weight: 228.336 g/mol	logS: -1.34311	SlogP: 0.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0581617	Sterimol/B1: 2.50605	Sterimol/B2: 2.71481	Sterimol/B3: 4.0451
Sterimol/B4: 4.56765	Sterimol/L: 15.1991

Surface and Volume Properties
Accessible surface: 459.315	Positive charged surface: 325.749	Negative charged surface: 133.566	Volume: 228.25
Hydrophobic surface: 351.271	Hydrophilic surface: 108.044

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:

MMs02338504
NCID-ZINC01711474