MMsINC Database Search


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

MMsINC code: MMs03181239

Type: Neutral
Formula: C₁₀H₁₄N₂O₆S

SMILES:

S(C)C=1NC(=O)N(C2OC(CO)C(O)C2O)C(=O)C=1

InChI:

InChI=1/C10H14N2O6S/c1-19-5-2-6(14)12(10(17)11-5)9-8(16)7(15)4(3-13)18-9/h2,4,7-9,13,15-16H,3H2,1H3,(H,11,17)/t4-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4509 kcal/mol

Physical Properties
Molecular Weight: 290.296 g/mol	logS: -1.21829	SlogP: -1.8184	Reactive groups: 0

Topological Properties
Globularity: 0.0874662	Sterimol/B1: 2.80528	Sterimol/B2: 3.62919	Sterimol/B3: 4.04215
Sterimol/B4: 6.25359	Sterimol/L: 12.9303

Surface and Volume Properties
Accessible surface: 454.753	Positive charged surface: 290.364	Negative charged surface: 164.389	Volume: 234.25
Hydrophobic surface: 209.135	Hydrophilic surface: 245.618

Pharmacophoric Properties
Hydrogen bond donors: 4	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.