MMsINC Database Search


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MMsINC code: MMs02759621

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(N(Cc1ncccc1)Cc1ncccc1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C21H19N5O2S/c27-29(28,21-10-8-20(9-11-21)26-15-5-14-24-26)25(16-18-6-1-3-12-22-18)17-19-7-2-4-13-23-19/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8467 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -2.77771	SlogP: 3.5862	Reactive groups: 0

Topological Properties
Globularity: 0.0860948	Sterimol/B1: 2.57013	Sterimol/B2: 4.23173	Sterimol/B3: 4.43487
Sterimol/B4: 7.67551	Sterimol/L: 18.3298

Surface and Volume Properties
Accessible surface: 625.181	Positive charged surface: 380.455	Negative charged surface: 244.727	Volume: 371.25
Hydrophobic surface: 521.951	Hydrophilic surface: 103.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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.