MMsINC Database Search


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

MMsINC code: MMs03322542

Type: Neutral
Formula: C₁₁H₁₅N₅O₃S

SMILES:

Sc1ncnc2n(cnc12)C1OC(CO)C([NH2+]C)C1[O-]

InChI:

InChI=1/C11H14N5O3S/c1-12-6-5(2-17)19-11(8(6)18)16-4-15-7-9(16)13-3-14-10(7)20/h3-6,8,11-12,17H,2H2,1H3,(H,13,14,20)/q-1/p+1/t5-,6+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8955 kcal/mol

Physical Properties
Molecular Weight: 297.339 g/mol	logS: -2.27639	SlogP: -1.5389	Reactive groups: 0

Topological Properties
Globularity: 0.162062	Sterimol/B1: 2.46616	Sterimol/B2: 3.37998	Sterimol/B3: 4.19102
Sterimol/B4: 6.04032	Sterimol/L: 14.2665

Surface and Volume Properties
Accessible surface: 491.06	Positive charged surface: 334.655	Negative charged surface: 156.405	Volume: 254.75
Hydrophobic surface: 232.393	Hydrophilic surface: 258.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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.