MMsINC Database Search


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

MMsINC code: MMs01589162

Type: Neutral
Formula: C₁₁H₁₆N₄O₂S

SMILES:

S=C(NCC)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C11H16N4O2S/c1-3-12-11(18)15-14-5-9-8(6-16)4-13-7(2)10(9)17/h4-5,16-17H,3,6H2,1-2H3,(H2,12,15,18)/b14-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0747 kcal/mol

Physical Properties
Molecular Weight: 268.341 g/mol	logS: -1.43807	SlogP: 0.67222	Reactive groups: 0

Topological Properties
Globularity: 0.0179951	Sterimol/B1: 2.41538	Sterimol/B2: 2.5304	Sterimol/B3: 4.53936
Sterimol/B4: 6.68486	Sterimol/L: 14.2778

Surface and Volume Properties
Accessible surface: 507.87	Positive charged surface: 351.269	Negative charged surface: 156.6	Volume: 250.125
Hydrophobic surface: 280.228	Hydrophilic surface: 227.642

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.