MMsINC Database Search


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

MMsINC code: MMs00127823

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC2C3CC(C2)CC3)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O4S/c19-15(17-13-8-10-5-6-11(13)7-10)9-18-16(20)12-3-1-2-4-14(12)23(18,21)22/h1-4,10-11,13H,5-9H2,(H,17,19)/t10-,11+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3118 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.56991	SlogP: 1.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0691592	Sterimol/B1: 2.50586	Sterimol/B2: 3.51447	Sterimol/B3: 4.02621
Sterimol/B4: 6.08516	Sterimol/L: 16.7711

Surface and Volume Properties
Accessible surface: 553.886	Positive charged surface: 327.686	Negative charged surface: 226.2	Volume: 292.875
Hydrophobic surface: 416.071	Hydrophilic surface: 137.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.