MMsINC Database Search


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MMsINC code: MMs03472257

Type: Neutral
Formula: C₇H₁₆N₂O₂S

SMILES:

[SH+](C(C([NH-])C(O)=O)(C)C)CCN

InChI:

InChI=1/C7H15N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/q-1/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9562 kcal/mol

Physical Properties
Molecular Weight: 192.283 g/mol	logS: -0.50599	SlogP: -0.7253	Reactive groups: 0

Topological Properties
Globularity: 0.114065	Sterimol/B1: 2.02691	Sterimol/B2: 3.57402	Sterimol/B3: 3.99951
Sterimol/B4: 4.72113	Sterimol/L: 12.5076

Surface and Volume Properties
Accessible surface: 386.247	Positive charged surface: 262.026	Negative charged surface: 124.221	Volume: 185.75
Hydrophobic surface: 154.188	Hydrophilic surface: 232.059

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.