MMsINC Database Search


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

MMsINC code: MMs00250189

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)CC)CC3)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H21N5O3S2/c1-3-28(24,25)23-10-8-22(9-11-23)18-17-16(19-12-20-18)15(21-27-17)13-4-6-14(26-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.65 kcal/mol

Physical Properties
Molecular Weight: 419.53 g/mol	logS: -3.84899	SlogP: 2.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0522586	Sterimol/B1: 2.26826	Sterimol/B2: 2.47773	Sterimol/B3: 5.68639
Sterimol/B4: 6.29313	Sterimol/L: 20.4072

Surface and Volume Properties
Accessible surface: 649.33	Positive charged surface: 473.692	Negative charged surface: 175.638	Volume: 366.625
Hydrophobic surface: 470.019	Hydrophilic surface: 179.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.