MMsINC Database Search


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

MMsINC code: MMs02279008

Type: Neutral
Formula: C₉H₁₅NO₄S

SMILES:

S1C(C)(C)C(NC1C(OC)=O)C(OC)=O

InChI:

InChI=1/C9H15NO4S/c1-9(2)5(7(11)13-3)10-6(15-9)8(12)14-4/h5-6,10H,1-4H3/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9041 kcal/mol

Physical Properties
Molecular Weight: 233.288 g/mol	logS: -1.84969	SlogP: 0.1421	Reactive groups: 0

Topological Properties
Globularity: 0.106902	Sterimol/B1: 2.12325	Sterimol/B2: 3.83006	Sterimol/B3: 4.5016
Sterimol/B4: 5.5705	Sterimol/L: 13.3713

Surface and Volume Properties
Accessible surface: 438.332	Positive charged surface: 317.693	Negative charged surface: 120.64	Volume: 209.75
Hydrophobic surface: 282.821	Hydrophilic surface: 155.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.