MMsINC Database Search


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MMsINC code: MMs00448842

Type: Neutral
Formula: C₈H₁₆N₂O₃S

SMILES:

S(CCC(NC(=O)C(N)C)C(O)=O)C

InChI:

InChI=1/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9383 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -0.97117	SlogP: -0.3439	Reactive groups: 0

Topological Properties
Globularity: 0.103096	Sterimol/B1: 2.23746	Sterimol/B2: 3.22888	Sterimol/B3: 4.60729
Sterimol/B4: 6.80394	Sterimol/L: 12.6173

Surface and Volume Properties
Accessible surface: 447.553	Positive charged surface: 283.72	Negative charged surface: 163.833	Volume: 206.125
Hydrophobic surface: 214.673	Hydrophilic surface: 232.88

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