MMsINC Database Search


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

MMsINC code: MMs00605130

Type: Neutral
Formula: C₁₄H₂₀N₂OS

SMILES:

S=C(NCC1OCCC1)NCCc1ccccc1

InChI:

InChI=1/C14H20N2OS/c18-14(16-11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,15,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.051 kcal/mol

Physical Properties
Molecular Weight: 264.393 g/mol	logS: -3.34536	SlogP: 1.87217	Reactive groups: 1

Topological Properties
Globularity: 0.0384387	Sterimol/B1: 3.40574	Sterimol/B2: 3.47698	Sterimol/B3: 3.91247
Sterimol/B4: 3.93519	Sterimol/L: 18.2131

Surface and Volume Properties
Accessible surface: 541.818	Positive charged surface: 362.439	Negative charged surface: 179.379	Volume: 270.125
Hydrophobic surface: 434.634	Hydrophilic surface: 107.184

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.