MMsINC Database Search


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

MMsINC code: MMs00717642

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCCO

InChI:

InChI=1/C10H12Cl2N2OS/c11-7-2-3-9(8(12)6-7)14-10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8484 kcal/mol

Physical Properties
Molecular Weight: 279.191 g/mol	logS: -4.11264	SlogP: 2.6622	Reactive groups: 0

Topological Properties
Globularity: 0.0259621	Sterimol/B1: 2.52518	Sterimol/B2: 2.54358	Sterimol/B3: 3.55957
Sterimol/B4: 6.38268	Sterimol/L: 16.8034

Surface and Volume Properties
Accessible surface: 485.203	Positive charged surface: 241.903	Negative charged surface: 243.3	Volume: 235.625
Hydrophobic surface: 350.61	Hydrophilic surface: 134.593

Pharmacophoric Properties
Hydrogen bond donors: 3	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.