MMsINC Database Search


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

MMsINC code: MMs02227063

Type: Neutral
Formula: C₁₆H₂₂N₄O₄S

SMILES:

S(\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCOC(=O)C)C(=O)C

InChI:

InChI=1/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0706 kcal/mol

Physical Properties
Molecular Weight: 366.442 g/mol	logS: -2.57687	SlogP: 2.05642	Reactive groups: 0

Topological Properties
Globularity: 0.158257	Sterimol/B1: 2.95858	Sterimol/B2: 5.61872	Sterimol/B3: 5.65626
Sterimol/B4: 7.34034	Sterimol/L: 15.8202

Surface and Volume Properties
Accessible surface: 619.166	Positive charged surface: 391.887	Negative charged surface: 227.279	Volume: 338.75
Hydrophobic surface: 405.582	Hydrophilic surface: 213.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.