MMsINC Database Search


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MMsINC code: MMs02367707

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(C(C(OCCC)=O)c1ccccc1)CCN(C)C

InChI:

InChI=1/C15H23NO2S/c1-4-11-18-15(17)14(19-12-10-16(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6102 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -3.18536	SlogP: 3.0712	Reactive groups: 0

Topological Properties
Globularity: 0.062968	Sterimol/B1: 3.22752	Sterimol/B2: 3.62164	Sterimol/B3: 3.86307
Sterimol/B4: 7.53204	Sterimol/L: 17.2578

Surface and Volume Properties
Accessible surface: 571.712	Positive charged surface: 425.401	Negative charged surface: 146.311	Volume: 296.25
Hydrophobic surface: 495.141	Hydrophilic surface: 76.571

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

Ions/Tautomers related molecules

MMs02367708
NCID-ZINC01761757