MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03430794

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2c3c(nc(c2)C)cccc3C)cc1

InChI:

InChI=1/C21H19N5O2S/c1-14-5-3-6-18-20(14)19(13-15(2)24-18)25-16-7-9-17(10-8-16)29(27,28)26-21-22-11-4-12-23-21/h3-13H,1-2H3,(H,24,25)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7373 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.54749	SlogP: 4.18604	Reactive groups: 0

Topological Properties
Globularity: 0.203911	Sterimol/B1: 2.39973	Sterimol/B2: 5.44001	Sterimol/B3: 5.58546
Sterimol/B4: 7.11748	Sterimol/L: 14.8455

Surface and Volume Properties
Accessible surface: 623.12	Positive charged surface: 375.556	Negative charged surface: 243.873	Volume: 365.5
Hydrophobic surface: 477.531	Hydrophilic surface: 145.589

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.