CHEMBLOCK-ZINC02204453

MMsINC code: MMs00530516

• Type: Ionized
• Formula: C₇H₁₃N₂OS+
• SMILES: s1cc(nc1C[NH+](C)C)CO
• InChI: InChI=1/C7H12N2OS/c1-9(2)3-7-8-6(4-10)5-11-7/h5,10H,3-4H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=17.2588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.26 g/mol
• logS: 0.14267
• SlogP: -0.1873
• Reactive groups: 0

Topological Properties

• Globularity: 0.109928
• Sterimol/B1: 2.08648
• Sterimol/B2: 2.51481
• Sterimol/B3: 4.59936
• Sterimol/B4: 5.47414
• Sterimol/L: 11.7072

Surface and Volume Properties

• Accessible surface: 382.486
• Positive charged surface: 293.765
• Negative charged surface: 88.7214
• Volume: 171
• Hydrophobic surface: 262.117
• Hydrophilic surface: 120.369

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