MMsINC Database Search


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MMsINC code: MMs02493298

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9381 kcal/mol

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

Topological Properties
Globularity: 0.131889	Sterimol/B1: 2.18568	Sterimol/B2: 3.0784	Sterimol/B3: 3.95092
Sterimol/B4: 6.94819	Sterimol/L: 13.0377

Surface and Volume Properties
Accessible surface: 433.25	Positive charged surface: 306.991	Negative charged surface: 126.259	Volume: 210.75
Hydrophobic surface: 282.874	Hydrophilic surface: 150.376

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.