MMsINC Database Search


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MMsINC code: MMs01447930

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS₂

SMILES:

Clc1ccc(cc1)CNC(=O)CSc1nnc(n1CC)-c1sccc1

InChI:

InChI=1/C17H17ClN4OS2/c1-2-22-16(14-4-3-9-24-14)20-21-17(22)25-11-15(23)19-10-12-5-7-13(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8999 kcal/mol

Physical Properties
Molecular Weight: 392.935 g/mol	logS: -6.81071	SlogP: 4.6212	Reactive groups: 0

Topological Properties
Globularity: 0.0290805	Sterimol/B1: 2.43281	Sterimol/B2: 3.21526	Sterimol/B3: 4.29098
Sterimol/B4: 7.13283	Sterimol/L: 21.6954

Surface and Volume Properties
Accessible surface: 648.781	Positive charged surface: 329.925	Negative charged surface: 318.857	Volume: 346.875
Hydrophobic surface: 509.299	Hydrophilic surface: 139.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.