MMsINC Database Search


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MMsINC code: MMs03030956

Type: Ionized
Formula: C₁₄H₂₂NO₂S+

SMILES:

s1cccc1C(O)(CC=C)CC[NH+]1CCOCC1

InChI:

InChI=1/C14H21NO2S/c1-2-5-14(16,13-4-3-12-18-13)6-7-15-8-10-17-11-9-15/h2-4,12,16H,1,5-11H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1727 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -2.02092	SlogP: 1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0896149	Sterimol/B1: 2.40546	Sterimol/B2: 3.16953	Sterimol/B3: 4.09103
Sterimol/B4: 7.91319	Sterimol/L: 14.0714

Surface and Volume Properties
Accessible surface: 513.97	Positive charged surface: 357.789	Negative charged surface: 156.181	Volume: 277
Hydrophobic surface: 415.123	Hydrophilic surface: 98.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03030955
PUBCHEM-ZINC03640251