MMsINC Database Search


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

MMsINC code: MMs00617936

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(Cl)cc1

InChI:

InChI=1/C14H12Cl2N2S/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9318 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -5.88131	SlogP: 4.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0428933	Sterimol/B1: 2.50648	Sterimol/B2: 2.60072	Sterimol/B3: 4.26023
Sterimol/B4: 4.89882	Sterimol/L: 18.6222

Surface and Volume Properties
Accessible surface: 533.703	Positive charged surface: 225.248	Negative charged surface: 308.454	Volume: 271.25
Hydrophobic surface: 440.846	Hydrophilic surface: 92.857

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.