MMsINC Database Search


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

NCID-ZINC05641196

MMsINC code: MMs02482161

Type: Neutral
Formula: C₁₄H₂₀N₆O₆S

SMILES:

S(CC(N)C(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C14H20N6O6S/c15-6(14(24)25)2-27-5-19-11-8-12(17-3-16-11)20(4-18-8)13-10(23)9(22)7(1-21)26-13/h3-4,6-7,9-10,13,21-23H,1-2,5,15H2,(H,24,25)(H,16,17,19)/t6-,7-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.72 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.416 g/mol	logS: -1.42284	SlogP: -1.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0649007	Sterimol/B1: 2.43979	Sterimol/B2: 4.07972	Sterimol/B3: 4.16534
Sterimol/B4: 8.83663	Sterimol/L: 18.2292

Surface and Volume Properties
Accessible surface: 645.547	Positive charged surface: 475.258	Negative charged surface: 170.29	Volume: 333.75
Hydrophobic surface: 230.963	Hydrophilic surface: 414.584

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02482162
NCID-ZINC05641196