MMsINC Database Search


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MMsINC code: MMs00326451

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.608 kcal/mol

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

Topological Properties
Globularity: 0.0726482	Sterimol/B1: 3.02217	Sterimol/B2: 3.36441	Sterimol/B3: 4.3348
Sterimol/B4: 8.64117	Sterimol/L: 16.0841

Surface and Volume Properties
Accessible surface: 573.072	Positive charged surface: 265.617	Negative charged surface: 307.456	Volume: 317.375
Hydrophobic surface: 560.952	Hydrophilic surface: 12.12

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.