KEYORGANICS-ZINC01706936

MMsINC code: MMs02109832

• Type: Ionized
• Formula: C₇H₁₂NO₂S₂-
• SMILES: S(CC(=O)[O-])C(=S)N(CC)CC
• InChI: InChI=1/C7H13NO2S2/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=21.4546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.31 g/mol
• logS: -3.08757
• SlogP: 0.0962
• Reactive groups: 0

Topological Properties

• Globularity: 0.193151
• Sterimol/B1: 2.32558
• Sterimol/B2: 3.54212
• Sterimol/B3: 4.30685
• Sterimol/B4: 6.781
• Sterimol/L: 11.5202

Surface and Volume Properties

• Accessible surface: 396.344
• Positive charged surface: 195.032
• Negative charged surface: 201.311
• Volume: 190.625
• Hydrophobic surface: 181.103
• Hydrophilic surface: 215.241

Pharmacophoric Properties

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