MMsINC Database Search


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MMsINC code: MMs03051468

Type: Ionized
Formula: C₁₁H₁₈NO₂S+

SMILES:

S(=O)(=O)(CC)c1ccc(cc1C([NH3+])C)C

InChI:

InChI=1/C11H17NO2S/c1-4-15(13,14)11-6-5-8(2)7-10(11)9(3)12/h5-7,9H,4,12H2,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1602 kcal/mol

Physical Properties
Molecular Weight: 228.336 g/mol	logS: -2.29444	SlogP: 1.18702	Reactive groups: 0

Topological Properties
Globularity: 0.149112	Sterimol/B1: 2.81081	Sterimol/B2: 3.99003	Sterimol/B3: 4.17145
Sterimol/B4: 5.80323	Sterimol/L: 12.2869

Surface and Volume Properties
Accessible surface: 445.395	Positive charged surface: 289.848	Negative charged surface: 155.547	Volume: 226
Hydrophobic surface: 299.273	Hydrophilic surface: 146.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03051467
PUBCHEM-ZINC03705685