MMsINC Database Search


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

MMsINC code: MMs00523351

Type: Neutral
Formula: C₁₁H₁₇N₃O₆S

SMILES:

S(=O)(=O)(NC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)C

InChI:

InChI=1/C11H17N3O6S/c1-6-4-14(11(17)12-10(6)16)9-3-7(8(5-15)20-9)13-21(2,18)19/h4,7-9,13,15H,3,5H2,1-2H3,(H,12,16,17)/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.61989 kcal/mol

Physical Properties
Molecular Weight: 319.338 g/mol	logS: -0.30391	SlogP: -1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0877156	Sterimol/B1: 2.53791	Sterimol/B2: 4.38953	Sterimol/B3: 5.20178
Sterimol/B4: 5.41424	Sterimol/L: 14.1368

Surface and Volume Properties
Accessible surface: 511.971	Positive charged surface: 305.789	Negative charged surface: 206.182	Volume: 261.5
Hydrophobic surface: 256.19	Hydrophilic surface: 255.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.