MMsINC Database Search


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

MMsINC code: MMs01879745

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S1C2N(C(C(=O)NC(C(O)=O)C)C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C16H18N2O4S/c1-8(15(21)22)17-12(19)11-16(2,3)23-14-10-7-5-4-6-9(10)13(20)18(11)14/h4-8,11,14H,1-3H3,(H,17,19)(H,21,22)/t8-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.007 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.71891	SlogP: 1.7198	Reactive groups: 0

Topological Properties
Globularity: 0.0916713	Sterimol/B1: 2.10995	Sterimol/B2: 3.83715	Sterimol/B3: 4.98576
Sterimol/B4: 6.22307	Sterimol/L: 15.9778

Surface and Volume Properties
Accessible surface: 540.095	Positive charged surface: 304.313	Negative charged surface: 235.782	Volume: 299.25
Hydrophobic surface: 313.23	Hydrophilic surface: 226.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01879746
IBS-ZINC04086259