MMsINC Database Search


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

MMsINC code: MMs02162108

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S=C(Nc1ccccc1OCC)NCCO

InChI:

InChI=1/C11H16N2O2S/c1-2-15-10-6-4-3-5-9(10)13-11(16)12-7-8-14/h3-6,14H,2,7-8H2,1H3,(H2,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1755 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.81988	SlogP: 1.364	Reactive groups: 0

Topological Properties
Globularity: 0.0423798	Sterimol/B1: 1.969	Sterimol/B2: 3.05387	Sterimol/B3: 3.53634
Sterimol/B4: 8.75125	Sterimol/L: 13.2053

Surface and Volume Properties
Accessible surface: 488.811	Positive charged surface: 337.294	Negative charged surface: 151.517	Volume: 232.25
Hydrophobic surface: 324.264	Hydrophilic surface: 164.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.