MMsINC Database Search


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MMsINC code: MMs02749612

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

ClC(c1ccccc1)c1nc2c(scc2)cn1

InChI:

InChI=1/C13H9ClN2S/c14-12(9-4-2-1-3-5-9)13-15-8-11-10(16-13)6-7-17-11/h1-8,12H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3441 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -4.09553	SlogP: 4.115	Reactive groups: 0

Topological Properties
Globularity: 0.129829	Sterimol/B1: 2.19415	Sterimol/B2: 3.6958	Sterimol/B3: 4.50996
Sterimol/B4: 6.20857	Sterimol/L: 13.2782

Surface and Volume Properties
Accessible surface: 455.939	Positive charged surface: 209.7	Negative charged surface: 246.239	Volume: 231.375
Hydrophobic surface: 372.578	Hydrophilic surface: 83.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.