MMsINC Database Search


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MMsINC code: MMs00326450

Type: Neutral
Formula: C₁₉H₁₅ClN₂S

SMILES:

Clc1ccc(cc1)C1=NN(C(C1)c1sccc1)c1ccccc1

InChI:

InChI=1/C19H15ClN2S/c20-15-10-8-14(9-11-15)17-13-18(19-7-4-12-23-19)22(21-17)16-5-2-1-3-6-16/h1-12,18H,13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4849 kcal/mol

Physical Properties
Molecular Weight: 338.862 g/mol	logS: -5.72091	SlogP: 5.8527	Reactive groups: 0

Topological Properties
Globularity: 0.072646	Sterimol/B1: 3.02119	Sterimol/B2: 3.36381	Sterimol/B3: 4.33366
Sterimol/B4: 8.64361	Sterimol/L: 16.0842

Surface and Volume Properties
Accessible surface: 572.374	Positive charged surface: 265.149	Negative charged surface: 307.225	Volume: 317.625
Hydrophobic surface: 560.538	Hydrophilic surface: 11.836

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

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Ions/Tautomers related molecules: no related molecules available.