NCID-ZINC01727403

MMsINC code: MMs02350980

• Type: Ionized
• Formula: C₇H₁₁N₂O₂S+
• SMILES: s1cc(nc1CC[NH3+])C(OC)=O
• InChI: InChI=1/C7H10N2O2S/c1-11-7(10)5-4-12-6(9-5)2-3-8/h4H,2-3,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=19.8218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.243 g/mol
• logS: -0.32298
• SlogP: -0.28593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304422
• Sterimol/B1: 2.38551
• Sterimol/B2: 2.38639
• Sterimol/B3: 2.55715
• Sterimol/B4: 6.72494
• Sterimol/L: 11.6305

Surface and Volume Properties

• Accessible surface: 397.632
• Positive charged surface: 292.773
• Negative charged surface: 104.859
• Volume: 171.25
• Hydrophobic surface: 265.487
• Hydrophilic surface: 132.145

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