MMsINC Database Search


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MMsINC code: MMs00728435

Type: Neutral
Formula: C₁₂H₈ClN₃S₂

SMILES:

Clc1ccc(nc1)Nc1scc(n1)-c1sccc1

InChI:

InChI=1/C12H8ClN3S2/c13-8-3-4-11(14-6-8)16-12-15-9(7-18-12)10-2-1-5-17-10/h1-7H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.807 kcal/mol

Physical Properties
Molecular Weight: 293.802 g/mol	logS: -4.28171	SlogP: 4.6636	Reactive groups: 0

Topological Properties
Globularity: 0.000501362	Sterimol/B1: 2.1671	Sterimol/B2: 2.35593	Sterimol/B3: 3.03312
Sterimol/B4: 5.0975	Sterimol/L: 17.2052

Surface and Volume Properties
Accessible surface: 484.594	Positive charged surface: 215.481	Negative charged surface: 269.113	Volume: 246.5
Hydrophobic surface: 423.686	Hydrophilic surface: 60.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.