MMsINC Database Search


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MMsINC code: MMs00482775

Type: Neutral
Formula: C₇H₁₅NO₂S₂

SMILES:

S(SCC(N)C(O)=O)C(C)(C)C

InChI:

InChI=1/C7H15NO2S2/c1-7(2,3)12-11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1904 kcal/mol

Physical Properties
Molecular Weight: 209.334 g/mol	logS: -2.35505	SlogP: 1.5782	Reactive groups: 1

Topological Properties
Globularity: 0.135691	Sterimol/B1: 2.39903	Sterimol/B2: 3.23309	Sterimol/B3: 3.91814
Sterimol/B4: 4.81858	Sterimol/L: 11.683

Surface and Volume Properties
Accessible surface: 393.356	Positive charged surface: 235.423	Negative charged surface: 157.932	Volume: 193.5
Hydrophobic surface: 157.999	Hydrophilic surface: 235.357

Pharmacophoric Properties
Hydrogen bond donors: 3	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.