MMsINC Database Search


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

MMsINC code: MMs02421702

Type: Neutral
Formula: C₁₅H₂₀N₄O₅S

SMILES:

S(C)c1ncnc2n(cnc12)C1OC(CCC(OCC)=O)C(O)C1O

InChI:

InChI=1/C15H20N4O5S/c1-3-23-9(20)5-4-8-11(21)12(22)15(24-8)19-7-18-10-13(19)16-6-17-14(10)25-2/h6-8,11-12,15,21-22H,3-5H2,1-2H3/t8-,11-,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0893 kcal/mol

Physical Properties
Molecular Weight: 368.414 g/mol	logS: -3.28481	SlogP: 0.6062	Reactive groups: 1

Topological Properties
Globularity: 0.0433477	Sterimol/B1: 2.69876	Sterimol/B2: 3.2601	Sterimol/B3: 4.17324
Sterimol/B4: 6.70944	Sterimol/L: 19.9984

Surface and Volume Properties
Accessible surface: 620.781	Positive charged surface: 444.843	Negative charged surface: 175.939	Volume: 322.625
Hydrophobic surface: 359.472	Hydrophilic surface: 261.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.