MMsINC Database Search


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MMsINC code: MMs01033805

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCC(C)c1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-11(12-5-3-2-4-6-12)9-16-10-13-7-8-14(19-13)15(17)18/h2-8,11,16H,9-10H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3008 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.08551	SlogP: 3.606	Reactive groups: 0

Topological Properties
Globularity: 0.0568241	Sterimol/B1: 2.32311	Sterimol/B2: 3.04773	Sterimol/B3: 4.6908
Sterimol/B4: 5.32298	Sterimol/L: 17.4941

Surface and Volume Properties
Accessible surface: 533.029	Positive charged surface: 303.243	Negative charged surface: 229.785	Volume: 268.75
Hydrophobic surface: 395.557	Hydrophilic surface: 137.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.