MMsINC Database Search


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

MMsINC code: MMs01789218

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(CC(N)C(O)=O)c1cc(nc2c1cc(OCC)cc2)C

InChI:

InChI=1/C15H18N2O3S/c1-3-20-10-4-5-13-11(7-10)14(6-9(2)17-13)21-8-12(16)15(18)19/h4-7,12H,3,8,16H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.123 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.373	SlogP: 2.44592	Reactive groups: 0

Topological Properties
Globularity: 0.031089	Sterimol/B1: 2.67875	Sterimol/B2: 3.08625	Sterimol/B3: 3.34005
Sterimol/B4: 8.56063	Sterimol/L: 16.7694

Surface and Volume Properties
Accessible surface: 559.885	Positive charged surface: 350.784	Negative charged surface: 203.693	Volume: 285.625
Hydrophobic surface: 345.199	Hydrophilic surface: 214.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.