MMsINC Database Search


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

MMsINC code: MMs00604818

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cccc(NC(=S)NCc2ccccc2Cl)c1C

InChI:

InChI=1/C15H14Cl2N2S/c1-10-12(16)7-4-8-14(10)19-15(20)18-9-11-5-2-3-6-13(11)17/h2-8H,9H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.15 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.04178	SlogP: 5.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0586041	Sterimol/B1: 2.14887	Sterimol/B2: 3.54709	Sterimol/B3: 4.01612
Sterimol/B4: 6.52683	Sterimol/L: 16.3299

Surface and Volume Properties
Accessible surface: 540.697	Positive charged surface: 237.473	Negative charged surface: 303.224	Volume: 288.5
Hydrophobic surface: 463.868	Hydrophilic surface: 76.829

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.