MMsINC Database Search


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

MMsINC code: MMs00619914

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NC2CC2)ccc1Cl

InChI:

InChI=1/C10H10Cl2N2S/c11-8-4-3-7(5-9(8)12)14-10(15)13-6-1-2-6/h3-6H,1-2H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0679 kcal/mol

Physical Properties
Molecular Weight: 261.176 g/mol	logS: -4.66579	SlogP: 3.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0409017	Sterimol/B1: 2.54734	Sterimol/B2: 2.94283	Sterimol/B3: 3.73893
Sterimol/B4: 5.06382	Sterimol/L: 14.4074

Surface and Volume Properties
Accessible surface: 455.683	Positive charged surface: 200.807	Negative charged surface: 254.876	Volume: 221.75
Hydrophobic surface: 322.972	Hydrophilic surface: 132.711

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.