MMsINC Database Search


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MMsINC code: MMs02698783

Type: Neutral
Formula: C₁₀H₉ClN₂OS

SMILES:

Clc1ccccc1\C=C\C(=O)NC(=S)N

InChI:

InChI=1/C10H9ClN2OS/c11-8-4-2-1-3-7(8)5-6-9(14)13-10(12)15/h1-6H,(H3,12,13,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0048 kcal/mol

Physical Properties
Molecular Weight: 240.714 g/mol	logS: -4.15903	SlogP: 1.713	Reactive groups: 0

Topological Properties
Globularity: 4.14641e-08	Sterimol/B1: 2.33199	Sterimol/B2: 2.33401	Sterimol/B3: 2.55147
Sterimol/B4: 6.50664	Sterimol/L: 14.4307

Surface and Volume Properties
Accessible surface: 434.419	Positive charged surface: 185.278	Negative charged surface: 249.141	Volume: 208.625
Hydrophobic surface: 254.937	Hydrophilic surface: 179.482

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

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Ions/Tautomers related molecules: no related molecules available.