MMsINC Database Search


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

MMsINC code: MMs01305103

Type: Neutral
Formula: C₁₀H₁₀ClFN₂S

SMILES:

Clc1cc(F)ccc1NC(=S)NCC=C

InChI:

InChI=1/C10H10ClFN2S/c1-2-5-13-10(15)14-9-4-3-7(12)6-8(9)11/h2-4,6H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5638 kcal/mol

Physical Properties
Molecular Weight: 244.721 g/mol	logS: -4.17033	SlogP: 2.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0269043	Sterimol/B1: 2.21663	Sterimol/B2: 3.60793	Sterimol/B3: 3.61333
Sterimol/B4: 5.29938	Sterimol/L: 14.813

Surface and Volume Properties
Accessible surface: 442.543	Positive charged surface: 202.234	Negative charged surface: 240.31	Volume: 212.25
Hydrophobic surface: 300.107	Hydrophilic surface: 142.436

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.