MMsINC Database Search


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MMsINC code: MMs02092746

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

Clc1ccc(Sc2ccc(cc2N)C#N)cc1

InChI:

InChI=1/C13H9ClN2S/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7992 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -5.03624	SlogP: 3.94508	Reactive groups: 0

Topological Properties
Globularity: 0.101034	Sterimol/B1: 2.48706	Sterimol/B2: 3.84688	Sterimol/B3: 4.8384
Sterimol/B4: 5.56064	Sterimol/L: 14.3354

Surface and Volume Properties
Accessible surface: 466.422	Positive charged surface: 208.714	Negative charged surface: 257.708	Volume: 235.5
Hydrophobic surface: 305.308	Hydrophilic surface: 161.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.