NCID-ZINC01733701

MMsINC code: MMs02356091

• Type: Ionized
• Formula: C₆H₁₃N₂OS+
• SMILES: S=C(N)C[NH+]1CCOCC1
• InChI: InChI=1/C6H12N2OS/c7-6(10)5-8-1-3-9-4-2-8/h1-5H2,(H2,7,10)/p+1

Potential Energy
Epot(MMFF94)=50.9189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.249 g/mol
• logS: -1.08747
• SlogP: -1.8124
• Reactive groups: 0

Topological Properties

• Globularity: 0.170891
• Sterimol/B1: 2.57583
• Sterimol/B2: 3.0327
• Sterimol/B3: 4.75624
• Sterimol/B4: 4.83754
• Sterimol/L: 10.2975

Surface and Volume Properties

• Accessible surface: 348.728
• Positive charged surface: 263.418
• Negative charged surface: 85.3095
• Volume: 157.625
• Hydrophobic surface: 184.688
• Hydrophilic surface: 164.04

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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