MMsINC Database Search


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

MMsINC code: MMs03645188

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CNC(=S)NCC=C

InChI:

InChI=1/C11H12Cl2N2S/c1-2-5-14-11(16)15-7-8-3-4-9(12)6-10(8)13/h2-4,6H,1,5,7H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9933 kcal/mol

Physical Properties
Molecular Weight: 275.203 g/mol	logS: -4.55368	SlogP: 3.4099	Reactive groups: 1

Topological Properties
Globularity: 0.0676491	Sterimol/B1: 2.88368	Sterimol/B2: 3.14689	Sterimol/B3: 4.21508
Sterimol/B4: 5.30526	Sterimol/L: 16.099

Surface and Volume Properties
Accessible surface: 495.978	Positive charged surface: 212.213	Negative charged surface: 283.765	Volume: 242.75
Hydrophobic surface: 341.908	Hydrophilic surface: 154.07

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