MMsINC Database Search


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

MMsINC code: MMs03707966

Type: Neutral
Formula: C₁₁H₁₆N₂O₆S

SMILES:

S1CC(N(C(=O)CCC(N)C(O)=O)C1=O)C(OCC)=O

InChI:

InChI=1/C11H16N2O6S/c1-2-19-10(17)7-5-20-11(18)13(7)8(14)4-3-6(12)9(15)16/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2693 kcal/mol

Physical Properties
Molecular Weight: 304.323 g/mol	logS: -1.74738	SlogP: -0.1944	Reactive groups: 0

Topological Properties
Globularity: 0.0657612	Sterimol/B1: 2.3829	Sterimol/B2: 3.39263	Sterimol/B3: 3.59137
Sterimol/B4: 7.7563	Sterimol/L: 15.0267

Surface and Volume Properties
Accessible surface: 524.027	Positive charged surface: 332.247	Negative charged surface: 191.779	Volume: 255.75
Hydrophobic surface: 227.141	Hydrophilic surface: 296.886

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.