MMsINC Database Search


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

MMsINC code: MMs03169077

Type: Ionized
Formula: C₁₁H₁₆N₆O₃S

SMILES:

[S+](CC1OC(n2nnc3c2ncnc3N)C([O-])C1O)(C)C

InChI:

InChI=1/C11H16N6O3S/c1-21(2)3-5-7(18)8(19)11(20-5)17-10-6(15-16-17)9(12)13-4-14-10/h4-5,7-8,11,18H,3H2,1-2H3,(H2,12,13,14)/t5-,7-,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9099 kcal/mol

Physical Properties
Molecular Weight: 312.354 g/mol	logS: -1.45032	SlogP: -1.1657	Reactive groups: 0

Topological Properties
Globularity: 0.124181	Sterimol/B1: 2.56996	Sterimol/B2: 3.7894	Sterimol/B3: 5.69747
Sterimol/B4: 5.9254	Sterimol/L: 14.6381

Surface and Volume Properties
Accessible surface: 513.955	Positive charged surface: 344.829	Negative charged surface: 169.126	Volume: 265.75
Hydrophobic surface: 210.231	Hydrophilic surface: 303.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

Parent related molecule:

MMs03169076
PUBCHEM-ZINC04773679