MMsINC Database Search


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MMsINC code: MMs03577098

Type: Neutral
Formula: C₆H₁₄NO₂S+

SMILES:

[SH+](CCC(N)C(O)=O)CC

InChI:

InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6982 kcal/mol

Physical Properties
Molecular Weight: 164.249 g/mol	logS: -0.6648	SlogP: -0.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0573703	Sterimol/B1: 2.59192	Sterimol/B2: 3.15041	Sterimol/B3: 3.18761
Sterimol/B4: 3.92005	Sterimol/L: 12.7071

Surface and Volume Properties
Accessible surface: 380.27	Positive charged surface: 268.193	Negative charged surface: 112.077	Volume: 160.875
Hydrophobic surface: 191.401	Hydrophilic surface: 188.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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.