MMsINC Database Search


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MMsINC code: MMs02481966

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄S₂

SMILES:

Clc1ccc(\N=C/2\SS\C(\NCCN\2)=N/c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H14Cl2N4S2/c17-11-1-5-13(6-2-11)21-15-19-9-10-20-16(24-23-15)22-14-7-3-12(18)4-8-14/h1-8H,9-10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.186 kcal/mol

Physical Properties
Molecular Weight: 397.354 g/mol	logS: -7.59796	SlogP: 5.2428	Reactive groups: 1

Topological Properties
Globularity: 0.197887	Sterimol/B1: 2.44397	Sterimol/B2: 2.87674	Sterimol/B3: 4.93465
Sterimol/B4: 7.66447	Sterimol/L: 13.1786

Surface and Volume Properties
Accessible surface: 524.281	Positive charged surface: 250.345	Negative charged surface: 273.936	Volume: 328.125
Hydrophobic surface: 423.446	Hydrophilic surface: 100.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.