MMsINC Database Search


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

MMsINC code: MMs00878014

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H19N3O3S2/c20-16(18-12-14-4-1-2-8-17-14)13-6-9-19(10-7-13)24(21,22)15-5-3-11-23-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0708 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -2.40756	SlogP: 2.1266	Reactive groups: 0

Topological Properties
Globularity: 0.0557813	Sterimol/B1: 2.40778	Sterimol/B2: 3.45532	Sterimol/B3: 5.3703
Sterimol/B4: 5.51861	Sterimol/L: 18.2995

Surface and Volume Properties
Accessible surface: 605.41	Positive charged surface: 357.337	Negative charged surface: 248.073	Volume: 322.125
Hydrophobic surface: 494.017	Hydrophilic surface: 111.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.