MMsINC Database Search


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MMsINC code: MMs00819951

Type: Neutral
Formula: C₁₄H₁₂ClN₃S₂

SMILES:

Clc1ccccc1CSc1nnc(n1C)-c1sccc1

InChI:

InChI=1/C14H12ClN3S2/c1-18-13(12-7-4-8-19-12)16-17-14(18)20-9-10-5-2-3-6-11(10)15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5056 kcal/mol

Physical Properties
Molecular Weight: 321.856 g/mol	logS: -6.31093	SlogP: 5.1149	Reactive groups: 0

Topological Properties
Globularity: 0.0472472	Sterimol/B1: 2.08378	Sterimol/B2: 4.08912	Sterimol/B3: 4.09972
Sterimol/B4: 5.69327	Sterimol/L: 17.7213

Surface and Volume Properties
Accessible surface: 530.734	Positive charged surface: 255.617	Negative charged surface: 275.117	Volume: 282.375
Hydrophobic surface: 460.677	Hydrophilic surface: 70.057

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.