MMsINC Database Search


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MMsINC code: MMs01603040

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-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8791 kcal/mol

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

Topological Properties
Globularity: 0.34027	Sterimol/B1: 2.48906	Sterimol/B2: 2.95172	Sterimol/B3: 4.22998
Sterimol/B4: 4.9618	Sterimol/L: 8.6325

Surface and Volume Properties
Accessible surface: 331.172	Positive charged surface: 167.324	Negative charged surface: 163.848	Volume: 149.5
Hydrophobic surface: 76.6024	Hydrophilic surface: 254.5696

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

MMs01603042
ENAMINE-ZINC05258788