MMsINC Database Search


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MMsINC code: MMs00450632

Type: Neutral
Formula: C₉H₁₈N₂O₃S

SMILES:

S(CC(N)C(O)=O)CNC(=O)C(C)(C)C

InChI:

InChI=1/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.568 kcal/mol

Physical Properties
Molecular Weight: 234.32 g/mol	logS: -0.76036	SlogP: 0.2513	Reactive groups: 0

Topological Properties
Globularity: 0.118109	Sterimol/B1: 2.60508	Sterimol/B2: 3.3756	Sterimol/B3: 4.47657
Sterimol/B4: 4.67683	Sterimol/L: 13.5945

Surface and Volume Properties
Accessible surface: 457.221	Positive charged surface: 295.346	Negative charged surface: 161.875	Volume: 222.25
Hydrophobic surface: 196.297	Hydrophilic surface: 260.924

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.