MMsINC Database Search


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MMsINC code: MMs00519527

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₄S₂

SMILES:

Clc1ccccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1

InChI:

InChI=1/C14H12Cl2N4S2/c15-9-5-7-10(8-6-9)17-13(21)19-20-14(22)18-12-4-2-1-3-11(12)16/h1-8H,(H2,17,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.844 kcal/mol

Physical Properties
Molecular Weight: 371.316 g/mol	logS: -6.91648	SlogP: 4.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0352158	Sterimol/B1: 2.37768	Sterimol/B2: 3.71198	Sterimol/B3: 4.65512
Sterimol/B4: 5.60079	Sterimol/L: 19.4254

Surface and Volume Properties
Accessible surface: 590.639	Positive charged surface: 215.542	Negative charged surface: 375.097	Volume: 308.375
Hydrophobic surface: 415.695	Hydrophilic surface: 174.944

Pharmacophoric Properties
Hydrogen bond donors: 4	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.