MMsINC Database Search


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MMsINC code: MMs03619962

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

[SH+](CCC([NH-])C(O)=O)CC

InChI:

InChI=1/C6H12NO2S/c1-2-10-4-3-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/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)=17.5766 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.68919	SlogP: -0.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0587577	Sterimol/B1: 2.54709	Sterimol/B2: 2.90429	Sterimol/B3: 3.2807
Sterimol/B4: 4.20008	Sterimol/L: 12.7847

Surface and Volume Properties
Accessible surface: 373.157	Positive charged surface: 244.259	Negative charged surface: 128.898	Volume: 157.625
Hydrophobic surface: 191.902	Hydrophilic surface: 181.255

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.