MMsINC Database Search


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MMsINC code: MMs01297705

Type: Tautomer
Formula: C₄H₇Br₂NO₃S

SMILES:

BrC1(Br)S(=O)(=O)CC(N)C1O

InChI:

InChI=1/C4H7Br2NO3S/c5-4(6)3(8)2(7)1-11(4,9)10/h2-3,8H,1,7H2/t2-,3+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4955 kcal/mol

Physical Properties
Molecular Weight: 308.978 g/mol	logS: -1.63835	SlogP: -0.0335	Reactive groups: 0

Topological Properties
Globularity: 0.329615	Sterimol/B1: 2.85705	Sterimol/B2: 3.63867	Sterimol/B3: 3.90152
Sterimol/B4: 5.30908	Sterimol/L: 9.19383

Surface and Volume Properties
Accessible surface: 352.54	Positive charged surface: 123.845	Negative charged surface: 228.695	Volume: 173.75
Hydrophobic surface: 63.0349	Hydrophilic surface: 289.5051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01297704
ENAMINE-ZINC03181249