IBS-ZINC04364982

MMsINC code: MMs01885594

• Type: Ionized
• Formula: C₆H₁₄NO₂S+
• SMILES: S1(=O)(=O)CC([NH+](C)C)CC1
• InChI: InChI=1/C6H13NO2S/c1-7(2)6-3-4-10(8,9)5-6/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=17.9789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.249 g/mol
• logS: 0.07418
• SlogP: -1.682
• Reactive groups: 0

Topological Properties

• Globularity: 0.267301
• Sterimol/B1: 2.45499
• Sterimol/B2: 2.87402
• Sterimol/B3: 4.25077
• Sterimol/B4: 4.25868
• Sterimol/L: 9.54258

Surface and Volume Properties

• Accessible surface: 335.1
• Positive charged surface: 242.656
• Negative charged surface: 92.4436
• Volume: 154.5
• Hydrophobic surface: 204.71
• Hydrophilic surface: 130.39

Pharmacophoric Properties

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