MMsINC Database Search


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MMsINC code: MMs02876499

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂S₂

SMILES:

Clc1cc(SSc2cc(Cl)ccc2N)c(N)cc1

InChI:

InChI=1/C12H10Cl2N2S2/c13-7-1-3-9(15)11(5-7)17-18-12-6-8(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)=69.0444 kcal/mol

Physical Properties
Molecular Weight: 317.264 g/mol	logS: -6.24428	SlogP: 4.9572	Reactive groups: 1

Topological Properties
Globularity: 0.164193	Sterimol/B1: 2.6214	Sterimol/B2: 3.97653	Sterimol/B3: 5.44352
Sterimol/B4: 6.46203	Sterimol/L: 12.6145

Surface and Volume Properties
Accessible surface: 498.639	Positive charged surface: 199.127	Negative charged surface: 299.512	Volume: 257.75
Hydrophobic surface: 391.654	Hydrophilic surface: 106.985

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.