MMsINC Database Search


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MMsINC code: MMs01261040

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS₂

SMILES:

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

InChI:

InChI=1/C18H19ClN4OS2/c1-2-23-17(15-4-3-11-25-15)21-22-18(23)26-12-16(24)20-10-9-13-5-7-14(19)8-6-13/h3-8,11H,2,9-10,12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6628 kcal/mol

Physical Properties
Molecular Weight: 406.962 g/mol	logS: -6.87218	SlogP: 4.39727	Reactive groups: 0

Topological Properties
Globularity: 0.0224539	Sterimol/B1: 2.46377	Sterimol/B2: 3.24761	Sterimol/B3: 4.03501
Sterimol/B4: 6.91595	Sterimol/L: 23.6534

Surface and Volume Properties
Accessible surface: 679.349	Positive charged surface: 355.668	Negative charged surface: 323.68	Volume: 363.625
Hydrophobic surface: 540.896	Hydrophilic surface: 138.453

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.