ENAMINE-ZINC03181249

MMsINC code: MMs01297706

• Type: Ionized
• Formula: C₄H₇Br₂NO₃S
• SMILES: BrC1(Br)S(=O)(=O)CC([NH3+])C1[O-]
• InChI: InChI=1/C4H6Br2NO3S/c5-4(6)3(8)2(7)1-11(4,9)10/h2-3H,1,7H2/q-1/p+1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=22.9821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.978 g/mol
• logS: -1.68548
• SlogP: -0.3121
• Reactive groups: 0

Topological Properties

• Globularity: 0.312288
• Sterimol/B1: 2.33031
• Sterimol/B2: 3.23832
• Sterimol/B3: 4.20014
• Sterimol/B4: 5.70325
• Sterimol/L: 8.97708

Surface and Volume Properties

• Accessible surface: 352.175
• Positive charged surface: 119.041
• Negative charged surface: 233.134
• Volume: 173.125
• Hydrophobic surface: 62.199
• Hydrophilic surface: 289.976

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 1
• 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