NCID-ZINC01682543

MMsINC code: MMs02316247

• Type: Neutral
• Formula: C₆H₁₀N₂O₂S
• 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)

Potential Energy
Epot(MMFF94)=-3.99565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.224 g/mol
• logS: -0.93232
• SlogP: 0.1535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310864
• Sterimol/B1: 2.38172
• Sterimol/B2: 2.38239
• Sterimol/B3: 3.40106
• Sterimol/B4: 3.57974
• Sterimol/L: 12.7033

Surface and Volume Properties

• Accessible surface: 365.95
• Positive charged surface: 264.068
• Negative charged surface: 101.883
• Volume: 156.375
• Hydrophobic surface: 169.82
• Hydrophilic surface: 196.13

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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