MMsINC Database Search


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

MMsINC code: MMs02246777

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S₂

SMILES:

S(Cc1ccccc1OC(=O)NC)C(=S)N(CC)CC

InChI:

InChI=1/C14H20N2O2S2/c1-4-16(5-2)14(19)20-10-11-8-6-7-9-12(11)18-13(17)15-3/h6-9H,4-5,10H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4049 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -4.78656	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0850367	Sterimol/B1: 2.5626	Sterimol/B2: 3.45698	Sterimol/B3: 4.92946
Sterimol/B4: 8.61446	Sterimol/L: 13.2687

Surface and Volume Properties
Accessible surface: 569.918	Positive charged surface: 374.046	Negative charged surface: 195.872	Volume: 299.375
Hydrophobic surface: 404.32	Hydrophilic surface: 165.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.