MMsINC Database Search


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MMsINC code: MMs02120751

Type: Neutral
Formula: C₁₃H₈Cl₂N₄S₂

SMILES:

Clc1cccc(Cl)c1\C=N\n1c(nnc1S)-c1sccc1

InChI:

InChI=1/C13H8Cl2N4S2/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)20)11-5-2-6-21-11/h1-7H,(H,18,20)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9286 kcal/mol

Physical Properties
Molecular Weight: 355.273 g/mol	logS: -7.28104	SlogP: 4.4843	Reactive groups: 0

Topological Properties
Globularity: 0.119049	Sterimol/B1: 4.21782	Sterimol/B2: 4.4768	Sterimol/B3: 5.18887
Sterimol/B4: 7.48625	Sterimol/L: 13.2929

Surface and Volume Properties
Accessible surface: 531.035	Positive charged surface: 192.609	Negative charged surface: 338.427	Volume: 286
Hydrophobic surface: 422.841	Hydrophilic surface: 108.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.