MMsINC Database Search


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

MMsINC code: MMs03290118

Type: Neutral
Formula: C₁₁H₁₃N₄O₅S-

SMILES:

S(C)C1=NC(=O)c2ncn(c2N1)C1OCC(O)C(O)C1[O-]

InChI:

InChI=1/C11H13N4O5S/c1-21-11-13-8-5(9(19)14-11)12-3-15(8)10-7(18)6(17)4(16)2-20-10/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,19)/q-1/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6512 kcal/mol

Physical Properties
Molecular Weight: 313.314 g/mol	logS: -1.83781	SlogP: -0.687	Reactive groups: 0

Topological Properties
Globularity: 0.040092	Sterimol/B1: 2.45103	Sterimol/B2: 2.91971	Sterimol/B3: 3.16727
Sterimol/B4: 6.79239	Sterimol/L: 14.31

Surface and Volume Properties
Accessible surface: 484.364	Positive charged surface: 292.052	Negative charged surface: 192.312	Volume: 250.875
Hydrophobic surface: 257.664	Hydrophilic surface: 226.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
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.