MMsINC Database Search


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

MMsINC code: MMs01998421

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2ccc(cc2)CC)C(=O)C1CC

InChI:

InChI=1/C18H24N2O3S/c1-4-12-7-9-13(10-8-12)19-16(21)11-20-17(22)14(5-2)24-15(6-3)18(20)23/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.953 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.22868	SlogP: 2.84667	Reactive groups: 0

Topological Properties
Globularity: 0.0846741	Sterimol/B1: 2.66971	Sterimol/B2: 3.79003	Sterimol/B3: 5.25963
Sterimol/B4: 6.17897	Sterimol/L: 18.0205

Surface and Volume Properties
Accessible surface: 619.414	Positive charged surface: 397.976	Negative charged surface: 221.438	Volume: 337.5
Hydrophobic surface: 439.853	Hydrophilic surface: 179.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.