MMsINC Database Search


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MMsINC code: MMs03538109

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂S

SMILES:

Clc1cc(Sc2cc(Cl)ccc2N)c(N)cc1

InChI:

InChI=1/C12H10Cl2N2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5491 kcal/mol

Physical Properties
Molecular Weight: 285.198 g/mol	logS: -5.14048	SlogP: 4.309	Reactive groups: 0

Topological Properties
Globularity: 0.193763	Sterimol/B1: 3.93937	Sterimol/B2: 4.48587	Sterimol/B3: 4.58643
Sterimol/B4: 5.72259	Sterimol/L: 12.5369

Surface and Volume Properties
Accessible surface: 466.822	Positive charged surface: 202.064	Negative charged surface: 264.759	Volume: 240.875
Hydrophobic surface: 341.962	Hydrophilic surface: 124.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.