MMsINC Database Search


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

MMsINC code: MMs00451342

Type: Neutral
Formula: C₁₆H₂₉N₃O₄S

SMILES:

S(CCC(NC(=O)C1CCN(CC1)C(=O)C(N)C(C)C)C(O)=O)C

InChI:

InChI=1/C16H29N3O4S/c1-10(2)13(17)15(21)19-7-4-11(5-8-19)14(20)18-12(16(22)23)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3722 kcal/mol

Physical Properties
Molecular Weight: 359.491 g/mol	logS: -1.75015	SlogP: 0.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0917824	Sterimol/B1: 2.43572	Sterimol/B2: 4.61837	Sterimol/B3: 5.86257
Sterimol/B4: 5.99621	Sterimol/L: 17.3296

Surface and Volume Properties
Accessible surface: 630.874	Positive charged surface: 424.69	Negative charged surface: 206.184	Volume: 346.375
Hydrophobic surface: 371.546	Hydrophilic surface: 259.328

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.