MMsINC Database Search


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MMsINC code: MMs00219405

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1C)CNc1ccc(cc1)C

InChI:

InChI=1/C19H20ClN5OS/c1-13-7-9-14(10-8-13)21-11-17-23-24-19(25(17)2)27-12-18(26)22-16-6-4-3-5-15(16)20/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)=88.4901 kcal/mol

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

Topological Properties
Globularity: 0.0264447	Sterimol/B1: 3.3324	Sterimol/B2: 3.87758	Sterimol/B3: 4.21905
Sterimol/B4: 5.13376	Sterimol/L: 23.3839

Surface and Volume Properties
Accessible surface: 694.376	Positive charged surface: 388.413	Negative charged surface: 305.963	Volume: 368.625
Hydrophobic surface: 560.733	Hydrophilic surface: 133.643

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.