MMsINC Database Search


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MMsINC code: MMs00219202

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C)ccc1

InChI:

InChI=1/C19H20ClN5OS/c1-25-17(12-21-16-9-5-8-15(20)10-16)23-24-19(25)27-13-18(26)22-11-14-6-3-2-4-7-14/h2-10,21H,11-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9197 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -5.57147	SlogP: 4.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0325387	Sterimol/B1: 2.39219	Sterimol/B2: 2.4539	Sterimol/B3: 5.09004
Sterimol/B4: 6.54164	Sterimol/L: 22.7255

Surface and Volume Properties
Accessible surface: 702.225	Positive charged surface: 393.088	Negative charged surface: 309.137	Volume: 369.625
Hydrophobic surface: 555.59	Hydrophilic surface: 146.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.