MMsINC Database Search


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MMsINC code: MMs00579932

Type: Neutral
Formula: C₁₅H₈Cl₂N₄S₂

SMILES:

Clc1cc(Cl)ccc1-c1n2N=C(Sc2nn1)\C=C\c1sccc1

InChI:

InChI=1/C15H8Cl2N4S2/c16-9-3-5-11(12(17)8-9)14-18-19-15-21(14)20-13(23-15)6-4-10-2-1-7-22-10/h1-8H/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0964 kcal/mol

Physical Properties
Molecular Weight: 379.295 g/mol	logS: -7.88229	SlogP: 5.2941	Reactive groups: 0

Topological Properties
Globularity: 0.000329452	Sterimol/B1: 2.22392	Sterimol/B2: 2.25472	Sterimol/B3: 4.77296
Sterimol/B4: 5.80672	Sterimol/L: 17.8329

Surface and Volume Properties
Accessible surface: 576.092	Positive charged surface: 182.413	Negative charged surface: 393.679	Volume: 304.375
Hydrophobic surface: 508.337	Hydrophilic surface: 67.755

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.