NCID-ZINC01682543

MMsINC code: MMs02316248

• Type: Ionized
• Formula: C₆H₉N₂O₂S-
• SMILES: S(CCC(=O)[O-])C=1NCCN=1
• InChI: InChI=1/C6H10N2O2S/c9-5(10)1-4-11-6-7-2-3-8-6/h1-4H2,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-0.0980411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.216 g/mol
• logS: -1.19277
• SlogP: -1.1812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362373
• Sterimol/B1: 2.38036
• Sterimol/B2: 2.38037
• Sterimol/B3: 3.25158
• Sterimol/B4: 3.82195
• Sterimol/L: 12.5542

Surface and Volume Properties

• Accessible surface: 358.974
• Positive charged surface: 236.081
• Negative charged surface: 122.893
• Volume: 153.5
• Hydrophobic surface: 164.671
• Hydrophilic surface: 194.303

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• 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