MMsINC Database Search


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MMsINC code: MMs00168425

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3ccc(cc3)C)n2C)cc1

InChI:

InChI=1/C19H20ClN5OS/c1-13-3-7-16(8-4-13)22-18(26)12-27-19-24-23-17(25(19)2)11-21-15-9-5-14(20)6-10-15/h3-10,21H,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9053 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.10135	SlogP: 4.74542	Reactive groups: 0

Topological Properties
Globularity: 0.0259646	Sterimol/B1: 2.90288	Sterimol/B2: 3.57852	Sterimol/B3: 4.36339
Sterimol/B4: 4.84558	Sterimol/L: 24.6241

Surface and Volume Properties
Accessible surface: 704.284	Positive charged surface: 392.241	Negative charged surface: 312.043	Volume: 370.375
Hydrophobic surface: 564.885	Hydrophilic surface: 139.399

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.