MMsINC Database Search


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

MMsINC code: MMs02424314

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(C)c1ncnc2n(cnc12)CC1OC(CO)C(O)C1O

InChI:

InChI=1/C12H16N4O4S/c1-21-12-8-11(13-4-14-12)16(5-15-8)2-6-9(18)10(19)7(3-17)20-6/h4-7,9-10,17-19H,2-3H2,1H3/t6-,7+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4167 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.38247	SlogP: -0.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0764825	Sterimol/B1: 2.6838	Sterimol/B2: 4.27314	Sterimol/B3: 4.47778
Sterimol/B4: 5.53036	Sterimol/L: 15.769

Surface and Volume Properties
Accessible surface: 532.36	Positive charged surface: 387.155	Negative charged surface: 145.205	Volume: 267.5
Hydrophobic surface: 275.115	Hydrophilic surface: 257.245

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: no related molecules available.