KEYORGANICS-ZINC02144505

MMsINC code: MMs02109921

• Type: Ionized
• Formula: C₉H₁₅N₂OS+
• SMILES: s1cc(nc1C)C[NH+]1CCOCC1
• InChI: InChI=1/C9H14N2OS/c1-8-10-9(7-13-8)6-11-2-4-12-5-3-11/h7H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=40.4485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.298 g/mol
• logS: -0.53826
• SlogP: 0.13302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0909339
• Sterimol/B1: 3.102
• Sterimol/B2: 3.36102
• Sterimol/B3: 3.46264
• Sterimol/B4: 5.34682
• Sterimol/L: 12.7323

Surface and Volume Properties

• Accessible surface: 408.243
• Positive charged surface: 299.59
• Negative charged surface: 108.653
• Volume: 195.5
• Hydrophobic surface: 361.437
• Hydrophilic surface: 46.806

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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