MMsINC Database Search


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

MMsINC code: MMs00445482

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S(C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9687 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -2.2632	SlogP: -0.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0463333	Sterimol/B1: 2.82387	Sterimol/B2: 3.31924	Sterimol/B3: 3.39492
Sterimol/B4: 4.97872	Sterimol/L: 15.6698

Surface and Volume Properties
Accessible surface: 504.113	Positive charged surface: 361.914	Negative charged surface: 142.199	Volume: 250.625
Hydrophobic surface: 240.434	Hydrophilic surface: 263.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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

MMs00445483
AURORAFEINCHEMIE-ZINC00001714