MMsINC Database Search


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MMsINC code: MMs00173166

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2sccc2)ccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C19H22ClN3O2S/c1-13(2)19(25)23-9-7-22(8-10-23)16-6-5-14(12-15(16)20)21-18(24)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.206 kcal/mol

Physical Properties
Molecular Weight: 391.923 g/mol	logS: -4.44956	SlogP: 3.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0458027	Sterimol/B1: 3.29842	Sterimol/B2: 3.65733	Sterimol/B3: 3.74503
Sterimol/B4: 5.33669	Sterimol/L: 20.6427

Surface and Volume Properties
Accessible surface: 644.985	Positive charged surface: 361.985	Negative charged surface: 282.999	Volume: 359
Hydrophobic surface: 529.649	Hydrophilic surface: 115.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.