MMsINC Database Search


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

MMsINC code: MMs02449741

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

S(C)c1ncnc2n(cnc12)C1C(O)C(OC1OC)C

InChI:

InChI=1/C12H16N4O3S/c1-6-9(17)8(12(18-2)19-6)16-5-15-7-10(16)13-4-14-11(7)20-3/h4-6,8-9,12,17H,1-3H3/t6-,8-,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7706 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -3.13813	SlogP: 0.9369	Reactive groups: 0

Topological Properties
Globularity: 0.112568	Sterimol/B1: 2.83684	Sterimol/B2: 2.95965	Sterimol/B3: 5.11621
Sterimol/B4: 6.67631	Sterimol/L: 15.1341

Surface and Volume Properties
Accessible surface: 508.82	Positive charged surface: 368.875	Negative charged surface: 139.945	Volume: 265.375
Hydrophobic surface: 315.777	Hydrophilic surface: 193.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.