NCID-ZINC01579482

MMsINC code: MMs02237278

• Type: Neutral
• Formula: C₉H₁₄NS₂+
• SMILES: S(SCC[NH3+])c1ccc(cc1)C
• InChI: InChI=1/C9H13NS2/c1-8-2-4-9(5-3-8)12-11-7-6-10/h2-5H,6-7,10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=20.8763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.35 g/mol
• logS: -3.65097
• SlogP: 1.97722
• Reactive groups: 1

Topological Properties

• Globularity: 0.0739609
• Sterimol/B1: 2.59734
• Sterimol/B2: 2.75358
• Sterimol/B3: 4.36647
• Sterimol/B4: 5.17957
• Sterimol/L: 13.0065

Surface and Volume Properties

• Accessible surface: 431.55
• Positive charged surface: 272.847
• Negative charged surface: 158.704
• Volume: 200.5
• Hydrophobic surface: 314.516
• Hydrophilic surface: 117.034

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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