NCID-ZINC01699921

MMsINC code: MMs02329817

• Type: Ionized
• Formula: C₇H₁₇N₂O₂S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)C)CC
• InChI: InChI=1/C7H16N2O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=24.3424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.291 g/mol
• logS: 0.17587
• SlogP: -1.8336
• Reactive groups: 0

Topological Properties

• Globularity: 0.101014
• Sterimol/B1: 2.47122
• Sterimol/B2: 3.6125
• Sterimol/B3: 3.61281
• Sterimol/B4: 3.92543
• Sterimol/L: 12.1013

Surface and Volume Properties

• Accessible surface: 387.047
• Positive charged surface: 302.328
• Negative charged surface: 84.7186
• Volume: 188.5
• Hydrophobic surface: 255.775
• Hydrophilic surface: 131.272

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