MMsINC Database Search


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

MMsINC code: MMs00633284

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂OS

SMILES:

Clc1c(NC(=S)N2CC(OC(C2)C)C)cccc1Cl

InChI:

InChI=1/C13H16Cl2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-11-5-3-4-10(14)12(11)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3537 kcal/mol

Physical Properties
Molecular Weight: 319.256 g/mol	logS: -5.19026	SlogP: 3.7994	Reactive groups: 0

Topological Properties
Globularity: 0.158092	Sterimol/B1: 3.5047	Sterimol/B2: 4.11401	Sterimol/B3: 5.02266
Sterimol/B4: 6.01678	Sterimol/L: 14.6793

Surface and Volume Properties
Accessible surface: 521.629	Positive charged surface: 255.447	Negative charged surface: 266.181	Volume: 278.875
Hydrophobic surface: 395.997	Hydrophilic surface: 125.632

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

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.