MMsINC Database Search


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MMsINC code: MMs02108657

Type: Neutral
Formula: C₂₀H₁₉ClN₄S

SMILES:

Clc1ccc(SCc2nc(nc(N3CCCC3)c2)-c2ncccc2)cc1

InChI:

InChI=1/C20H19ClN4S/c21-15-6-8-17(9-7-15)26-14-16-13-19(25-11-3-4-12-25)24-20(23-16)18-5-1-2-10-22-18/h1-2,5-10,13H,3-4,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.569 kcal/mol

Physical Properties
Molecular Weight: 382.919 g/mol	logS: -6.15162	SlogP: 5.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0528434	Sterimol/B1: 2.50431	Sterimol/B2: 3.31362	Sterimol/B3: 4.41745
Sterimol/B4: 10.985	Sterimol/L: 17.951

Surface and Volume Properties
Accessible surface: 661.197	Positive charged surface: 395.645	Negative charged surface: 265.552	Volume: 356.375
Hydrophobic surface: 571.796	Hydrophilic surface: 89.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.