MMsINC Database Search


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MMsINC code: MMs03462668

Type: Neutral
Formula: C₅H₁₀NO₂S-

SMILES:

SC(C([NH-])C(O)=O)(C)C

InChI:

InChI=1/C5H10NO2S/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/q-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5921 kcal/mol

Physical Properties
Molecular Weight: 148.206 g/mol	logS: -0.94501	SlogP: 0.4309	Reactive groups: 1

Topological Properties
Globularity: 0.372205	Sterimol/B1: 2.04164	Sterimol/B2: 3.10775	Sterimol/B3: 3.61197
Sterimol/B4: 5.54786	Sterimol/L: 8.85735

Surface and Volume Properties
Accessible surface: 306.9	Positive charged surface: 164.097	Negative charged surface: 142.803	Volume: 134.5
Hydrophobic surface: 111.068	Hydrophilic surface: 195.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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.