NCID-ZINC01737038

MMsINC code: MMs02358184

• Type: Neutral
• Formula: C₆H₁₄ClNS
• SMILES: ClCCSCCN(C)C
• InChI: InChI=1/C6H14ClNS/c1-8(2)4-6-9-5-3-7/h3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=25.1554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.704 g/mol
• logS: -1.24559
• SlogP: 1.52
• Reactive groups: 1

Topological Properties

• Globularity: 0.0531007
• Sterimol/B1: 2.05876
• Sterimol/B2: 2.69257
• Sterimol/B3: 3.01918
• Sterimol/B4: 4.6098
• Sterimol/L: 13.5696

Surface and Volume Properties

• Accessible surface: 384.21
• Positive charged surface: 276.51
• Negative charged surface: 107.7
• Volume: 166.5
• Hydrophobic surface: 276.51
• Hydrophilic surface: 107.7

Pharmacophoric Properties

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