MMsINC Database Search


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

MMsINC code: MMs00633799

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(NCc1ccccc1)N1CC(O)CCC1

InChI:

InChI=1/C13H18N2OS/c16-12-7-4-8-15(10-12)13(17)14-9-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,14,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4219 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -3.06966	SlogP: 1.7842	Reactive groups: 0

Topological Properties
Globularity: 0.0909635	Sterimol/B1: 3.5271	Sterimol/B2: 3.6954	Sterimol/B3: 3.78213
Sterimol/B4: 6.28287	Sterimol/L: 14.088

Surface and Volume Properties
Accessible surface: 495.797	Positive charged surface: 314.66	Negative charged surface: 181.137	Volume: 247.375
Hydrophobic surface: 375.831	Hydrophilic surface: 119.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.