MMsINC Database Search


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MMsINC code: MMs00383724

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)NC(CC)C)-c2ccncc2)cc1

InChI:

InChI=1/C19H20ClN5OS/c1-3-13(2)22-17(26)12-27-19-24-23-18(14-8-10-21-11-9-14)25(19)16-6-4-15(20)5-7-16/h4-11,13H,3,12H2,1-2H3,(H,22,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8835 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.51496	SlogP: 3.9895	Reactive groups: 0

Topological Properties
Globularity: 0.0514847	Sterimol/B1: 2.04502	Sterimol/B2: 4.69433	Sterimol/B3: 5.56488
Sterimol/B4: 7.97732	Sterimol/L: 18.0449

Surface and Volume Properties
Accessible surface: 668.536	Positive charged surface: 394.009	Negative charged surface: 274.527	Volume: 369.5
Hydrophobic surface: 510.414	Hydrophilic surface: 158.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.