PUBCHEM-ZINC05497340

MMsINC code: MMs03286840

• Type: Neutral
• Formula: C₅H₁₃NS₂
• SMILES: SCCN(CCS)C
• InChI: InChI=1/C5H13NS2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

Potential Energy
Epot(MMFF94)=27.9708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.298 g/mol
• logS: -1.46535
• SlogP: 0.7778
• Reactive groups: 1

Topological Properties

• Globularity: 0.0900952
• Sterimol/B1: 1.98681
• Sterimol/B2: 2.61948
• Sterimol/B3: 3.20964
• Sterimol/B4: 4.64511
• Sterimol/L: 12.4355

Surface and Volume Properties

• Accessible surface: 355.222
• Positive charged surface: 242.775
• Negative charged surface: 112.447
• Volume: 152.75
• Hydrophobic surface: 242.775
• Hydrophilic surface: 112.447

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