MMsINC Database Search


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MMsINC code: MMs02743312

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)ccc1C

InChI:

InChI=1/C19H20ClN5OS/c1-13-8-9-15(10-16(13)20)21-11-17-23-24-19(25(17)2)27-12-18(26)22-14-6-4-3-5-7-14/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)=85.6307 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -5.7879	SlogP: 4.74542	Reactive groups: 0

Topological Properties
Globularity: 0.0271328	Sterimol/B1: 3.20711	Sterimol/B2: 3.75221	Sterimol/B3: 3.99574
Sterimol/B4: 4.37439	Sterimol/L: 23.3876

Surface and Volume Properties
Accessible surface: 693.626	Positive charged surface: 390.833	Negative charged surface: 302.793	Volume: 368.375
Hydrophobic surface: 552.783	Hydrophilic surface: 140.843

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.