NANOSIN-ZINC02030332

MMsINC code: MMs02202011

• Type: Neutral
• Formula: C₄H₅NO₃S₂
• SMILES: s1cnc(C)c1S(O)(=O)=O
• InChI: InChI=1/C4H5NO3S2/c1-3-4(9-2-5-3)10(6,7)8/h2H,1H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=13.7663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.22 g/mol
• logS: -0.92923
• SlogP: 0.13252
• Reactive groups: 0

Topological Properties

• Globularity: 0.091352
• Sterimol/B1: 1.969
• Sterimol/B2: 2.43199
• Sterimol/B3: 3.39535
• Sterimol/B4: 6.16704
• Sterimol/L: 9.3671

Surface and Volume Properties

• Accessible surface: 313.671
• Positive charged surface: 144.248
• Negative charged surface: 169.423
• Volume: 128.5
• Hydrophobic surface: 150.655
• Hydrophilic surface: 163.016

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1