MMsINC Database Search


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MMsINC code: MMs02454956

Type: Neutral
Formula: C₅H₁₁NO₃S₂

SMILES:

S(=O)(CSCC(N)C(O)=O)C

InChI:

InChI=1/C5H11NO3S2/c1-11(9)3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7563 kcal/mol

Physical Properties
Molecular Weight: 197.279 g/mol	logS: -0.23577	SlogP: -0.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0542367	Sterimol/B1: 2.80657	Sterimol/B2: 3.09691	Sterimol/B3: 3.48526
Sterimol/B4: 4.12055	Sterimol/L: 11.8199

Surface and Volume Properties
Accessible surface: 382.401	Positive charged surface: 243.423	Negative charged surface: 138.977	Volume: 166.5
Hydrophobic surface: 169.805	Hydrophilic surface: 212.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.