MMsINC Database Search


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MMsINC code: MMs01006037

Type: Neutral
Formula: C₂₁H₁₉ClN₄OS

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2Cc2sccc2)ccc1C

InChI:

InChI=1/C21H19ClN4OS/c1-14-6-7-15(12-17(14)22)24-20(27)9-8-19-25-18-5-2-10-23-21(18)26(19)13-16-4-3-11-28-16/h2-7,10-12H,8-9,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8484 kcal/mol

Physical Properties
Molecular Weight: 410.929 g/mol	logS: -5.89204	SlogP: 5.34059	Reactive groups: 0

Topological Properties
Globularity: 0.0549922	Sterimol/B1: 3.18179	Sterimol/B2: 4.90867	Sterimol/B3: 5.55055
Sterimol/B4: 5.93836	Sterimol/L: 18.8432

Surface and Volume Properties
Accessible surface: 676.458	Positive charged surface: 373.557	Negative charged surface: 302.901	Volume: 377.125
Hydrophobic surface: 598.606	Hydrophilic surface: 77.852

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.