MMsINC Database Search


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MMsINC code: MMs03653716

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1cc(ccc1)C#N

InChI:

InChI=1/C14H9Cl2N3S/c15-10-4-5-13(12(16)7-10)19-14(20)18-11-3-1-2-9(6-11)8-17/h1-7H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.169 kcal/mol

Physical Properties
Molecular Weight: 322.219 g/mol	logS: -6.2882	SlogP: 4.67398	Reactive groups: 0

Topological Properties
Globularity: 0.0838169	Sterimol/B1: 2.97574	Sterimol/B2: 3.09077	Sterimol/B3: 5.21433
Sterimol/B4: 6.17621	Sterimol/L: 15.5255

Surface and Volume Properties
Accessible surface: 523.151	Positive charged surface: 202.202	Negative charged surface: 320.948	Volume: 272.25
Hydrophobic surface: 370.022	Hydrophilic surface: 153.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.