ENAMINE-ZINC03181252

MMsINC code: MMs01297710

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=33.6783 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: 0.374546
• Sterimol/B1: 2.52611
• Sterimol/B2: 3.11152
• Sterimol/B3: 4.80079
• Sterimol/B4: 5.28222
• Sterimol/L: 9.02252

Surface and Volume Properties

• Accessible surface: 350.584
• Positive charged surface: 139.62
• Negative charged surface: 210.964
• Volume: 175.375
• Hydrophobic surface: 62.3906
• Hydrophilic surface: 288.1934

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