ENAMINE-ZINC03181249

MMsINC code: MMs01297704

• Type: Neutral
• Formula: C₄H₈Br₂NO₃S+
• SMILES: BrC1(Br)S(=O)(=O)CC([NH3+])C1O
• InChI: InChI=1/C4H7Br2NO3S/c5-4(6)3(8)2(7)1-11(4,9)10/h2-3,8H,1,7H2/p+1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=35.8403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.986 g/mol
• logS: -1.61396
• SlogP: -0.7503
• Reactive groups: 0

Topological Properties

• Globularity: 0.303557
• Sterimol/B1: 2.30557
• Sterimol/B2: 3.17411
• Sterimol/B3: 4.22968
• Sterimol/B4: 5.69709
• Sterimol/L: 9.06591

Surface and Volume Properties

• Accessible surface: 355.811
• Positive charged surface: 138.757
• Negative charged surface: 217.054
• Volume: 176.875
• Hydrophobic surface: 59.767
• Hydrophilic surface: 296.044

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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