MMsINC Database Search


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

MMsINC code: MMs00483428

Type: Neutral
Formula: C₁₁H₂₃N₃O₃S

SMILES:

S(CCC(N)C(=O)NC(CCCCN)C(O)=O)C

InChI:

InChI=1/C11H23N3O3S/c1-18-7-5-8(13)10(15)14-9(11(16)17)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3576 kcal/mol

Physical Properties
Molecular Weight: 277.389 g/mol	logS: -0.94063	SlogP: -0.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0919073	Sterimol/B1: 2.18527	Sterimol/B2: 3.16311	Sterimol/B3: 5.67054
Sterimol/B4: 7.63013	Sterimol/L: 16.6848

Surface and Volume Properties
Accessible surface: 558.869	Positive charged surface: 400.586	Negative charged surface: 158.283	Volume: 272.25
Hydrophobic surface: 288.496	Hydrophilic surface: 270.373

Pharmacophoric Properties
Hydrogen bond donors: 5	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.