PUBCHEM-ZINC04507544

MMsINC code: MMs03126692

• Type: Neutral
• Formula: C₃H₇NOS
• SMILES: SCC(=O)NC
• InChI: InChI=1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=13.0279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.161 g/mol
• logS: -0.75157
• SlogP: -0.3378
• Reactive groups: 1

Topological Properties

• Globularity: 0.0541973
• Sterimol/B1: 2.37506
• Sterimol/B2: 2.37513
• Sterimol/B3: 2.8872
• Sterimol/B4: 3.11748
• Sterimol/L: 9.76774

Surface and Volume Properties

• Accessible surface: 271.556
• Positive charged surface: 192.119
• Negative charged surface: 79.4365
• Volume: 99
• Hydrophobic surface: 161.197
• Hydrophilic surface: 110.359

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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