MMsINC Database Search


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MMsINC code: MMs02110129

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

S1CC(NC1C(OC)=O)C(OC)=O

InChI:

InChI=1/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9557 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -1.19527	SlogP: -0.6365	Reactive groups: 0

Topological Properties
Globularity: 0.0491933	Sterimol/B1: 2.52438	Sterimol/B2: 3.10719	Sterimol/B3: 3.10906
Sterimol/B4: 5.51351	Sterimol/L: 13.5707

Surface and Volume Properties
Accessible surface: 403.019	Positive charged surface: 296.387	Negative charged surface: 106.632	Volume: 176.25
Hydrophobic surface: 264.793	Hydrophilic surface: 138.226

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

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Ions/Tautomers related molecules: no related molecules available.