MMsINC Database Search


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

MMsINC code: MMs00920823

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NCCCCC)(C)C

InChI:

InChI=1/C18H27N3O3S/c1-4-5-8-11-19-17(22)13-18(2,3)12-16-20-14-9-6-7-10-15(14)25(23,24)21-16/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8778 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -4.81123	SlogP: 3.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0264165	Sterimol/B1: 3.54936	Sterimol/B2: 3.88896	Sterimol/B3: 4.40173
Sterimol/B4: 5.332	Sterimol/L: 20.6162

Surface and Volume Properties
Accessible surface: 636.174	Positive charged surface: 411.479	Negative charged surface: 224.695	Volume: 348
Hydrophobic surface: 455.325	Hydrophilic surface: 180.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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.