ENAMINE-ZINC05258785

MMsINC code: MMs01603039

• Type: Ionized
• Formula: C₄H₈BrNO₃S
• SMILES: BrC1S(=O)(=O)CC([NH3+])C1[O-]
• InChI: InChI=1/C4H7BrNO3S/c5-4-3(7)2(6)1-10(4,8)9/h2-4H,1,6H2/q-1/p+1/t2-,3+,4+/m0/s1

Potential Energy
Epot(MMFF94)=6.55217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 230.082 g/mol
• logS: -0.36076
• SlogP: -1.0347
• Reactive groups: 0

Topological Properties

• Globularity: 0.258043
• Sterimol/B1: 2.40148
• Sterimol/B2: 2.83273
• Sterimol/B3: 3.29049
• Sterimol/B4: 5.6477
• Sterimol/L: 9.00099

Surface and Volume Properties

• Accessible surface: 327.828
• Positive charged surface: 141.108
• Negative charged surface: 186.72
• Volume: 147
• Hydrophobic surface: 83.4126
• Hydrophilic surface: 244.4154

Pharmacophoric Properties

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