MMsINC Database Search


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MMsINC code: MMs03472258

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9198 kcal/mol

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

Topological Properties
Globularity: 0.12152	Sterimol/B1: 1.969	Sterimol/B2: 3.30216	Sterimol/B3: 3.40688
Sterimol/B4: 5.58131	Sterimol/L: 12.5046

Surface and Volume Properties
Accessible surface: 384.69	Positive charged surface: 261.009	Negative charged surface: 123.681	Volume: 184.75
Hydrophobic surface: 154.157	Hydrophilic surface: 230.533

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.