MMsINC Database Search


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

MMsINC code: MMs02240408

Type: Neutral
Formula: C₁₇H₂₄N₄O₄S

SMILES:

S=C1N(C)C(=NN1CN1CCOCC1)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H24N4O4S/c1-19-16(12-9-13(22-2)15(24-4)14(10-12)23-3)18-21(17(19)26)11-20-5-7-25-8-6-20/h9-10H,5-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.893 kcal/mol

Physical Properties
Molecular Weight: 380.469 g/mol	logS: -3.18406	SlogP: 1.196	Reactive groups: 0

Topological Properties
Globularity: 0.055453	Sterimol/B1: 2.77404	Sterimol/B2: 3.66597	Sterimol/B3: 4.0262
Sterimol/B4: 9.54207	Sterimol/L: 16.5736

Surface and Volume Properties
Accessible surface: 637.287	Positive charged surface: 527.091	Negative charged surface: 110.196	Volume: 354.375
Hydrophobic surface: 521.086	Hydrophilic surface: 116.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.