MMsINC Database Search


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MMsINC code: MMs02221121

Type: Neutral
Formula: C₅H₁₀BrNO₂S

SMILES:

BrCCSCC(N)C(O)=O

InChI:

InChI=1/C5H10BrNO2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0814 kcal/mol

Physical Properties
Molecular Weight: 228.11 g/mol	logS: -1.36315	SlogP: 0.5264	Reactive groups: 1

Topological Properties
Globularity: 0.0721181	Sterimol/B1: 2.56465	Sterimol/B2: 2.84414	Sterimol/B3: 3.24687
Sterimol/B4: 4.22244	Sterimol/L: 12.7721

Surface and Volume Properties
Accessible surface: 383.026	Positive charged surface: 202.045	Negative charged surface: 180.981	Volume: 168.875
Hydrophobic surface: 118.962	Hydrophilic surface: 264.064

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.