MMsINC Database Search


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

MMsINC code: MMs02454014

Type: Neutral
Formula: C₁₉H₃₂N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(C(CC)C)C(OC1CCCCC1)=O

InChI:

InChI=1/C19H32N2O4S/c1-5-13(2)16(18(24)25-14-9-7-6-8-10-14)20-17(23)15-11-26-19(3,4)21(15)12-22/h12-16H,5-11H2,1-4H3,(H,20,23)/t13-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.511 kcal/mol

Physical Properties
Molecular Weight: 384.541 g/mol	logS: -4.70235	SlogP: 2.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0732092	Sterimol/B1: 2.00055	Sterimol/B2: 3.35637	Sterimol/B3: 4.39768
Sterimol/B4: 8.31546	Sterimol/L: 18.0901

Surface and Volume Properties
Accessible surface: 644.677	Positive charged surface: 446.588	Negative charged surface: 198.089	Volume: 375.625
Hydrophobic surface: 452.866	Hydrophilic surface: 191.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.