MMsINC Database Search


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MMsINC code: MMs03126333

Type: Neutral
Formula: C₉H₁₇NO₄S

SMILES:

SCC(NC(OC(C)(C)C)=O)C(OC)=O

InChI:

InChI=1/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2185 kcal/mol

Physical Properties
Molecular Weight: 235.304 g/mol	logS: -2.21819	SlogP: 0.9825	Reactive groups: 1

Topological Properties
Globularity: 0.0775209	Sterimol/B1: 3.43115	Sterimol/B2: 3.45723	Sterimol/B3: 4.09797
Sterimol/B4: 4.72649	Sterimol/L: 14.2328

Surface and Volume Properties
Accessible surface: 455.526	Positive charged surface: 330.449	Negative charged surface: 125.077	Volume: 220
Hydrophobic surface: 298.651	Hydrophilic surface: 156.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.