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MMsINC code: MMs01380681

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H17N5O2S/c21-28(26,27)16-9-7-14(8-10-16)12-23-20-17-5-1-2-6-18(17)24-19(25-20)15-4-3-11-22-13-15/h1-11,13H,12H2,(H2,21,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6781 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.66417	SlogP: 3.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0336735	Sterimol/B1: 2.46899	Sterimol/B2: 3.61661	Sterimol/B3: 3.62002
Sterimol/B4: 10.7091	Sterimol/L: 18.3676

Surface and Volume Properties
Accessible surface: 645.768	Positive charged surface: 370.175	Negative charged surface: 264.522	Volume: 353.375
Hydrophobic surface: 457.376	Hydrophilic surface: 188.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01380682
ENAMINE-ZINC03337277