NCID-ZINC01607168

MMsINC code: MMs02259005

• Type: Ionized
• Formula: C₄H₁₃N₂O₂S₂+
• SMILES: S(SCC[NH3+])(=O)(=O)CCN
• InChI: InChI=1/C4H12N2O2S2/c5-1-3-9-10(7,8)4-2-6/h1-6H2/p+1

Potential Energy
Epot(MMFF94)=-15.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.292 g/mol
• logS: -0.16384
• SlogP: -1.75
• Reactive groups: 0

Topological Properties

• Globularity: 0.109054
• Sterimol/B1: 2.86986
• Sterimol/B2: 3.37983
• Sterimol/B3: 3.82857
• Sterimol/B4: 4.30578
• Sterimol/L: 11.3504

Surface and Volume Properties

• Accessible surface: 364.932
• Positive charged surface: 260.704
• Negative charged surface: 104.228
• Volume: 156.125
• Hydrophobic surface: 146.735
• Hydrophilic surface: 218.197

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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