MMsINC Database Search


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MMsINC code: MMs00414497

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)N2CCC(CC2)C(=O)NCc2sccc2)cc1

InChI:

InChI=1/C18H20ClN3O2S/c19-14-3-5-15(6-4-14)21-18(24)22-9-7-13(8-10-22)17(23)20-12-16-2-1-11-25-16/h1-6,11,13H,7-10,12H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3341 kcal/mol

Physical Properties
Molecular Weight: 377.896 g/mol	logS: -4.11249	SlogP: 4.2282	Reactive groups: 0

Topological Properties
Globularity: 0.0374838	Sterimol/B1: 3.39488	Sterimol/B2: 3.6748	Sterimol/B3: 4.24284
Sterimol/B4: 4.92881	Sterimol/L: 21.0683

Surface and Volume Properties
Accessible surface: 643.485	Positive charged surface: 351.118	Negative charged surface: 292.367	Volume: 342.25
Hydrophobic surface: 566.077	Hydrophilic surface: 77.408

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.