MMsINC Database Search


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MMsINC code: MMs01923747

Type: Neutral
Formula: C₁₆H₁₅ClN₆OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2C)-c2nccnc2)cc1

InChI:

InChI=1/C16H15ClN6OS/c1-10-7-11(17)3-4-12(10)20-14(24)9-25-16-22-21-15(23(16)2)13-8-18-5-6-19-13/h3-8H,9H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8179 kcal/mol

Physical Properties
Molecular Weight: 374.856 g/mol	logS: -4.5299	SlogP: 3.32392	Reactive groups: 0

Topological Properties
Globularity: 0.00894454	Sterimol/B1: 2.07051	Sterimol/B2: 2.56967	Sterimol/B3: 3.05706
Sterimol/B4: 6.67252	Sterimol/L: 21.4599

Surface and Volume Properties
Accessible surface: 618.208	Positive charged surface: 386.435	Negative charged surface: 231.773	Volume: 326.125
Hydrophobic surface: 487.832	Hydrophilic surface: 130.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.