MMsINC Database Search


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

MMsINC code: MMs00484954

Type: Neutral
Formula: C₁₀H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)C1NCCC1)C(O)=O)C

InChI:

InChI=1/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5853 kcal/mol

Physical Properties
Molecular Weight: 246.331 g/mol	logS: -1.27192	SlogP: 0.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0749179	Sterimol/B1: 2.12845	Sterimol/B2: 3.20183	Sterimol/B3: 3.64849
Sterimol/B4: 8.52031	Sterimol/L: 13.7572

Surface and Volume Properties
Accessible surface: 482.565	Positive charged surface: 329.822	Negative charged surface: 152.743	Volume: 232.125
Hydrophobic surface: 297.72	Hydrophilic surface: 184.845

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