MMsINC Database Search


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MMsINC code: MMs03724743

Type: Neutral
Formula: C₅H₁₁NO₂S₂

SMILES:

S(CC(N)C(O)=O)CSC

InChI:

InChI=1/C5H11NO2S2/c1-9-3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8807 kcal/mol

Physical Properties
Molecular Weight: 181.28 g/mol	logS: -0.967	SlogP: 0.452	Reactive groups: 0

Topological Properties
Globularity: 0.108415	Sterimol/B1: 2.52281	Sterimol/B2: 2.91364	Sterimol/B3: 3.76572
Sterimol/B4: 4.27283	Sterimol/L: 11.6674

Surface and Volume Properties
Accessible surface: 368.28	Positive charged surface: 221.359	Negative charged surface: 146.922	Volume: 161.5
Hydrophobic surface: 152.913	Hydrophilic surface: 215.367

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