ACROSORGANICS-ZINC03860582

MMsINC code: MMs00015476

• Type: Neutral
• Formula: C₃H₆O₂S
• SMILES: SCCC(O)=O
• InChI: InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

Potential Energy
Epot(MMFF94)=-4.85286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.145 g/mol
• logS: -0.45676
• SlogP: 0.3909
• Reactive groups: 1

Topological Properties

• Globularity: 0.0707641
• Sterimol/B1: 2.2557
• Sterimol/B2: 2.37501
• Sterimol/B3: 2.3753
• Sterimol/B4: 3.78017
• Sterimol/L: 9.55866

Surface and Volume Properties

• Accessible surface: 261.788
• Positive charged surface: 151.946
• Negative charged surface: 109.842
• Volume: 94.625
• Hydrophobic surface: 109.426
• Hydrophilic surface: 152.362

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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