MMsINC Database Search


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MMsINC code: MMs01199669

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H19N5OS/c28-22(19-8-4-14-29-19)27-12-10-26(11-13-27)21-17-6-1-2-7-18(17)24-20(25-21)16-5-3-9-23-15-16/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.766 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -5.5906	SlogP: 3.7157	Reactive groups: 0

Topological Properties
Globularity: 0.0894296	Sterimol/B1: 2.51778	Sterimol/B2: 3.9883	Sterimol/B3: 4.81242
Sterimol/B4: 11.4241	Sterimol/L: 16.2957

Surface and Volume Properties
Accessible surface: 661.22	Positive charged surface: 401.212	Negative charged surface: 250.284	Volume: 371
Hydrophobic surface: 572.822	Hydrophilic surface: 88.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.