MMsINC Database Search


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

MMsINC code: MMs01121159

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1CC(N(C1)C(=O)CC(C)(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H26N2O2S/c1-18(2,3)11-16(21)20-13-23-12-15(20)17(22)19-10-9-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5258 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.26007	SlogP: 2.68297	Reactive groups: 0

Topological Properties
Globularity: 0.064325	Sterimol/B1: 2.50342	Sterimol/B2: 3.16515	Sterimol/B3: 3.95419
Sterimol/B4: 8.75772	Sterimol/L: 17.1615

Surface and Volume Properties
Accessible surface: 619.638	Positive charged surface: 398.631	Negative charged surface: 221.007	Volume: 335
Hydrophobic surface: 474.82	Hydrophilic surface: 144.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.