MMsINC Database Search


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MMsINC code: MMs00334769

Type: Neutral
Formula: C₁₃H₉Cl₂N₅S

SMILES:

Clc1cc(Cl)ccc1CSc1nnnn1-c1cccnc1

InChI:

InChI=1/C13H9Cl2N5S/c14-10-4-3-9(12(15)6-10)8-21-13-17-18-19-20(13)11-2-1-5-16-7-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0115 kcal/mol

Physical Properties
Molecular Weight: 338.222 g/mol	logS: -4.65481	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0828612	Sterimol/B1: 3.5294	Sterimol/B2: 4.12944	Sterimol/B3: 4.20021
Sterimol/B4: 6.48871	Sterimol/L: 15.9623

Surface and Volume Properties
Accessible surface: 529.539	Positive charged surface: 211.123	Negative charged surface: 285.303	Volume: 276.75
Hydrophobic surface: 446.264	Hydrophilic surface: 83.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.