MMsINC Database Search


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MMsINC code: MMs02311092

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂S₂

SMILES:

Clc1cc(Cl)ccc1CSc1nc(SC)nc(c1)C

InChI:

InChI=1/C13H12Cl2N2S2/c1-8-5-12(17-13(16-8)18-2)19-7-9-3-4-10(14)6-11(9)15/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2549 kcal/mol

Physical Properties
Molecular Weight: 331.291 g/mol	logS: -6.79341	SlogP: 5.37242	Reactive groups: 0

Topological Properties
Globularity: 0.0784938	Sterimol/B1: 2.4212	Sterimol/B2: 3.6413	Sterimol/B3: 4.72659
Sterimol/B4: 7.83087	Sterimol/L: 16.3976

Surface and Volume Properties
Accessible surface: 540.965	Positive charged surface: 220.032	Negative charged surface: 320.933	Volume: 281.375
Hydrophobic surface: 433.919	Hydrophilic surface: 107.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.