MMsINC Database Search


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

MMsINC code: MMs01065703

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C21H24N4O2S/c26-28(27,21-9-7-20(8-10-21)25-14-4-13-22-25)23-19-11-15-24(16-12-19)17-18-5-2-1-3-6-18/h1-10,13-14,19,23H,11-12,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3716 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.59494	SlogP: 3.0816	Reactive groups: 0

Topological Properties
Globularity: 0.105323	Sterimol/B1: 2.45189	Sterimol/B2: 2.75775	Sterimol/B3: 4.44553
Sterimol/B4: 10.2361	Sterimol/L: 15.0661

Surface and Volume Properties
Accessible surface: 661.99	Positive charged surface: 394.898	Negative charged surface: 267.092	Volume: 377.875
Hydrophobic surface: 539.934	Hydrophilic surface: 122.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01065704
CHEMDIV-ZINC06939475