MMsINC Database Search


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

MMsINC code: MMs03133674

Type: Neutral
Formula: C₁₀H₁₈N₂O₃S

SMILES:

S(CCC(N)C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.449 kcal/mol

Physical Properties
Molecular Weight: 246.331 g/mol	logS: -1.09035	SlogP: 0.1424	Reactive groups: 0

Topological Properties
Globularity: 0.135639	Sterimol/B1: 2.9717	Sterimol/B2: 3.66722	Sterimol/B3: 4.69889
Sterimol/B4: 4.928	Sterimol/L: 13.7232

Surface and Volume Properties
Accessible surface: 467.708	Positive charged surface: 317.42	Negative charged surface: 150.288	Volume: 230.125
Hydrophobic surface: 271.908	Hydrophilic surface: 195.8

Pharmacophoric Properties
Hydrogen bond donors: 3	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.