NCID-ZINC01722062

MMsINC code: MMs02346614

• Type: Ionized
• Formula: C₇H₁₈NO₂S+
• SMILES: S(=O)(=O)(CCC)CC[NH+](C)C
• InChI: InChI=1/C7H17NO2S/c1-4-6-11(9,10)7-5-8(2)3/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=2.79108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.292 g/mol
• logS: -0.10419
• SlogP: -1.0443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583344
• Sterimol/B1: 2.57276
• Sterimol/B2: 3.17974
• Sterimol/B3: 3.8352
• Sterimol/B4: 4.24879
• Sterimol/L: 13.7759

Surface and Volume Properties

• Accessible surface: 407.962
• Positive charged surface: 315.275
• Negative charged surface: 92.6872
• Volume: 183.375
• Hydrophobic surface: 267.033
• Hydrophilic surface: 140.929

Pharmacophoric Properties

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