MMsINC Database Search


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MMsINC code: MMs02428321

Type: Neutral
Formula: C₉H₁₆N₂O₃S

SMILES:

S1CC(NC1(C)C)C(=O)NCC(OC)=O

InChI:

InChI=1/C9H16N2O3S/c1-9(2)11-6(5-15-9)8(13)10-4-7(12)14-3/h6,11H,4-5H2,1-3H3,(H,10,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0983 kcal/mol

Physical Properties
Molecular Weight: 232.304 g/mol	logS: -1.78932	SlogP: -0.2833	Reactive groups: 1

Topological Properties
Globularity: 0.058409	Sterimol/B1: 2.64616	Sterimol/B2: 3.10154	Sterimol/B3: 3.92445
Sterimol/B4: 4.22572	Sterimol/L: 15.4681

Surface and Volume Properties
Accessible surface: 458.301	Positive charged surface: 319.8	Negative charged surface: 138.501	Volume: 216.5
Hydrophobic surface: 274.592	Hydrophilic surface: 183.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.