NCID-ZINC01604865

MMsINC code: MMs02257225

• Type: Neutral
• Formula: C₃H₉NO₃S
• SMILES: S(O)(=O)(=O)C(N)CC
• InChI: InChI=1/C3H9NO3S/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=26.7129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.175 g/mol
• logS: 0.28784
• SlogP: -0.9967
• Reactive groups: 0

Topological Properties

• Globularity: 0.202634
• Sterimol/B1: 2.92358
• Sterimol/B2: 3.26873
• Sterimol/B3: 3.51993
• Sterimol/B4: 4.42043
• Sterimol/L: 8.8217

Surface and Volume Properties

• Accessible surface: 284.638
• Positive charged surface: 169.856
• Negative charged surface: 114.783
• Volume: 113.5
• Hydrophobic surface: 102.008
• Hydrophilic surface: 182.63

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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