MMsINC Database Search


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

MMsINC code: MMs01071257

Type: Neutral
Formula: C₁₈H₂₁N₅OS₂

SMILES:

s1c(nnc1-n1cccc1C(=O)NCCc1sccc1)N1CCCCC1

InChI:

InChI=1/C18H21N5OS2/c24-16(19-9-8-14-6-5-13-25-14)15-7-4-12-23(15)18-21-20-17(26-18)22-10-2-1-3-11-22/h4-7,12-13H,1-3,8-11H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5587 kcal/mol

Physical Properties
Molecular Weight: 387.532 g/mol	logS: -4.70257	SlogP: 3.35307	Reactive groups: 0

Topological Properties
Globularity: 0.0308775	Sterimol/B1: 2.55021	Sterimol/B2: 3.45592	Sterimol/B3: 3.72578
Sterimol/B4: 10.6058	Sterimol/L: 18.1224

Surface and Volume Properties
Accessible surface: 659.161	Positive charged surface: 393.154	Negative charged surface: 266.007	Volume: 355.125
Hydrophobic surface: 548.634	Hydrophilic surface: 110.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.