MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03771517

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

S1C(C)(C)C(N(C(=O)C)C1c1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C15H19NO3S/c1-9-5-7-11(8-6-9)13-16(10(2)17)12(14(18)19)15(3,4)20-13/h5-8,12-13H,1-4H3,(H,18,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7227 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.57801	SlogP: 2.91622	Reactive groups: 0

Topological Properties
Globularity: 0.165231	Sterimol/B1: 3.0112	Sterimol/B2: 4.54666	Sterimol/B3: 4.58218
Sterimol/B4: 4.58774	Sterimol/L: 13.4261

Surface and Volume Properties
Accessible surface: 494.798	Positive charged surface: 292.078	Negative charged surface: 202.72	Volume: 276.25
Hydrophobic surface: 353.126	Hydrophilic surface: 141.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03771518
PUBCHEM-ZINC06502269