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MMsINC code: MMs01603037

Type: Neutral
Formula: C₄H₉BrNO₃S+

SMILES:

BrC1S(=O)(=O)CC([NH3+])C1O

InChI:

InChI=1/C4H8BrNO3S/c5-4-3(7)2(6)1-10(4,8)9/h2-4,7H,1,6H2/p+1/t2-,3+,4+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4693 kcal/mol

Physical Properties
Molecular Weight: 231.09 g/mol	logS: -0.28924	SlogP: -1.4729	Reactive groups: 0

Topological Properties
Globularity: 0.250104	Sterimol/B1: 2.3549	Sterimol/B2: 2.94195	Sterimol/B3: 3.19886
Sterimol/B4: 5.68453	Sterimol/L: 9.07112

Surface and Volume Properties
Accessible surface: 330.15	Positive charged surface: 162.639	Negative charged surface: 167.511	Volume: 149.375
Hydrophobic surface: 78.9821	Hydrophilic surface: 251.1679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs01603039
ENAMINE-ZINC05258785