MMsINC Database Search


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

MMsINC code: MMs03031868

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S1CC(NC1c1ccc(OCc2ccccc2C)cc1)C(O)=O

InChI:

InChI=1/C18H19NO3S/c1-12-4-2-3-5-14(12)10-22-15-8-6-13(7-9-15)17-19-16(11-23-17)18(20)21/h2-9,16-17,19H,10-11H2,1H3,(H,20,21)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7558 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.43487	SlogP: 3.72412	Reactive groups: 0

Topological Properties
Globularity: 0.0251356	Sterimol/B1: 2.18149	Sterimol/B2: 3.71403	Sterimol/B3: 3.84734
Sterimol/B4: 7.12005	Sterimol/L: 18.9389

Surface and Volume Properties
Accessible surface: 585.79	Positive charged surface: 338.334	Negative charged surface: 247.457	Volume: 311.875
Hydrophobic surface: 438.274	Hydrophilic surface: 147.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03031869
PUBCHEM-ZINC03642572