MMsINC Database Search


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MMsINC code: MMs01397537

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccccc1Cn1c(C)c(cc1C)C(=O)CSc1nc(N)cc(n1)N

InChI:

InChI=1/C19H20ClN5OS/c1-11-7-14(12(2)25(11)9-13-5-3-4-6-15(13)20)16(26)10-27-19-23-17(21)8-18(22)24-19/h3-8H,9-10H2,1-2H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7709 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -5.54061	SlogP: 4.00244	Reactive groups: 0

Topological Properties
Globularity: 0.0633851	Sterimol/B1: 2.1249	Sterimol/B2: 2.49737	Sterimol/B3: 5.88031
Sterimol/B4: 7.36806	Sterimol/L: 18.494

Surface and Volume Properties
Accessible surface: 644.448	Positive charged surface: 371.221	Negative charged surface: 273.227	Volume: 363.625
Hydrophobic surface: 384.976	Hydrophilic surface: 259.472

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.