MMsINC Database Search


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

MMsINC code: MMs00015104

Type: Neutral
Formula: C₈H₁₇NO₅S₂

SMILES:

SC(=S)N(CC(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2251 kcal/mol

Physical Properties
Molecular Weight: 271.358 g/mol	logS: -1.16074	SlogP: -2.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0774039	Sterimol/B1: 2.19516	Sterimol/B2: 3.09779	Sterimol/B3: 3.46188
Sterimol/B4: 6.3111	Sterimol/L: 15.0996

Surface and Volume Properties
Accessible surface: 460.162	Positive charged surface: 285.389	Negative charged surface: 174.772	Volume: 234.125
Hydrophobic surface: 185.49	Hydrophilic surface: 274.672

Pharmacophoric Properties
Hydrogen bond donors: 5	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.