MMsINC Database Search


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MMsINC code: MMs00222917

Type: Neutral
Formula: C₂₀H₁₉ClN₆OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2C)Cn2c3c(nc2)cccc3)c1C

InChI:

InChI=1/C20H19ClN6OS/c1-13-14(21)6-5-8-15(13)23-19(28)11-29-20-25-24-18(26(20)2)10-27-12-22-16-7-3-4-9-17(16)27/h3-9,12H,10-11H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2911 kcal/mol

Physical Properties
Molecular Weight: 426.932 g/mol	logS: -6.30515	SlogP: 4.53132	Reactive groups: 0

Topological Properties
Globularity: 0.04983	Sterimol/B1: 2.69263	Sterimol/B2: 3.2001	Sterimol/B3: 5.41314
Sterimol/B4: 7.21259	Sterimol/L: 20.1794

Surface and Volume Properties
Accessible surface: 687.466	Positive charged surface: 389.697	Negative charged surface: 297.769	Volume: 382.625
Hydrophobic surface: 548.328	Hydrophilic surface: 139.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.