MMsINC Database Search


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

MMsINC code: MMs03430053

Type: Neutral
Formula: C₁₁H₁₉N₃O₆S

SMILES:

SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(OC)=O

InChI:

InChI=1/C11H19N3O6S/c1-20-9(16)4-13-10(17)7(5-21)14-8(15)3-2-6(12)11(18)19/h6-7,21H,2-5,12H2,1H3,(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2883 kcal/mol

Physical Properties
Molecular Weight: 321.354 g/mol	logS: -1.1032	SlogP: -2.1177	Reactive groups: 1

Topological Properties
Globularity: 0.0285539	Sterimol/B1: 2.61524	Sterimol/B2: 3.61731	Sterimol/B3: 3.66806
Sterimol/B4: 5.79514	Sterimol/L: 19.4137

Surface and Volume Properties
Accessible surface: 577.771	Positive charged surface: 409.963	Negative charged surface: 167.807	Volume: 278.25
Hydrophobic surface: 275.324	Hydrophilic surface: 302.447

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.