MMsINC Database Search


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

MMsINC code: MMs01197625

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C23H26N4O2S/c1-17-8-7-9-20(16-17)22-24-19(3)18(2)23(25-22)26-12-14-27(15-13-26)30(28,29)21-10-5-4-6-11-21/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.103 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.01659	SlogP: 3.57976	Reactive groups: 0

Topological Properties
Globularity: 0.0498955	Sterimol/B1: 3.6306	Sterimol/B2: 3.67184	Sterimol/B3: 4.25298
Sterimol/B4: 7.59952	Sterimol/L: 20.3317

Surface and Volume Properties
Accessible surface: 702.756	Positive charged surface: 428.528	Negative charged surface: 269.049	Volume: 407.875
Hydrophobic surface: 623.908	Hydrophilic surface: 78.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.