MMsINC Database Search


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MMsINC code: MMs01442079

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂OS

SMILES:

Clc1cccc(Cl)c1CC(=O)NCc1sc2c(n1)cccc2

InChI:

InChI=1/C16H12Cl2N2OS/c17-11-4-3-5-12(18)10(11)8-15(21)19-9-16-20-13-6-1-2-7-14(13)22-16/h1-7H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7546 kcal/mol

Physical Properties
Molecular Weight: 351.257 g/mol	logS: -5.34589	SlogP: 4.72837	Reactive groups: 0

Topological Properties
Globularity: 0.0302404	Sterimol/B1: 2.74795	Sterimol/B2: 3.73029	Sterimol/B3: 3.75506
Sterimol/B4: 5.72544	Sterimol/L: 18.164

Surface and Volume Properties
Accessible surface: 576.548	Positive charged surface: 253.792	Negative charged surface: 322.756	Volume: 297.875
Hydrophobic surface: 513.393	Hydrophilic surface: 63.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.