MMsINC Database Search


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MMsINC code: MMs00958815

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(=O)(=O)(n1nc(nc1NCc1ccccc1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C20H17N5O2S/c26-28(27,18-11-5-2-6-12-18)25-20(22-14-16-8-3-1-4-9-16)23-19(24-25)17-10-7-13-21-15-17/h1-13,15H,14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.8 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.51796	SlogP: 3.4556	Reactive groups: 0

Topological Properties
Globularity: 0.103728	Sterimol/B1: 3.16126	Sterimol/B2: 3.37802	Sterimol/B3: 4.79338
Sterimol/B4: 9.44332	Sterimol/L: 17.0753

Surface and Volume Properties
Accessible surface: 656.685	Positive charged surface: 373.6	Negative charged surface: 283.085	Volume: 354.625
Hydrophobic surface: 545.66	Hydrophilic surface: 111.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.