NCID-ZINC01623388

MMsINC code: MMs02270732

• Type: Tautomer
• Formula: C₅H₁₆N₂S₂+2
• SMILES: S(SCC[NH3+])CC[NH2+]C
• InChI: InChI=1/C5H14N2S2/c1-7-3-5-9-8-4-2-6/h7H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=19.0703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.329 g/mol
• logS: -1.09574
• SlogP: -1.1971
• Reactive groups: 1

Topological Properties

• Globularity: 0.0591368
• Sterimol/B1: 2.63593
• Sterimol/B2: 2.74394
• Sterimol/B3: 3.60322
• Sterimol/B4: 4.1447
• Sterimol/L: 13.4702

Surface and Volume Properties

• Accessible surface: 395.675
• Positive charged surface: 327.533
• Negative charged surface: 68.1421
• Volume: 171
• Hydrophobic surface: 183.147
• Hydrophilic surface: 212.528

Pharmacophoric Properties

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