MMsINC Database Search


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

MMsINC code: MMs02351755

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCNCCO)c1ccc(cc1)C

InChI:

InChI=1/C11H18N2O3S/c1-10-2-4-11(5-3-10)17(15,16)13-7-6-12-8-9-14/h2-5,12-14H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.278 kcal/mol

Physical Properties
Molecular Weight: 258.342 g/mol	logS: -1.26118	SlogP: -0.14478	Reactive groups: 0

Topological Properties
Globularity: 0.0726779	Sterimol/B1: 2.44269	Sterimol/B2: 2.7897	Sterimol/B3: 4.44154
Sterimol/B4: 7.41545	Sterimol/L: 15.2689

Surface and Volume Properties
Accessible surface: 506.052	Positive charged surface: 335.664	Negative charged surface: 170.389	Volume: 241.875
Hydrophobic surface: 354.874	Hydrophilic surface: 151.178

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02351756
NCID-ZINC01728365