ACROSORGANICS-ZINC03860782

MMsINC code: MMs00015552

• Type: Neutral
• Formula: C₃H₆O₂S
• SMILES: SC(C(O)=O)C
• InChI: InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=11.1996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.145 g/mol
• logS: -0.90205
• SlogP: 0.3893
• Reactive groups: 1

Topological Properties

• Globularity: 0.188113
• Sterimol/B1: 2.32712
• Sterimol/B2: 2.71424
• Sterimol/B3: 3.0995
• Sterimol/B4: 4.89234
• Sterimol/L: 8.13033

Surface and Volume Properties

• Accessible surface: 258.713
• Positive charged surface: 140.364
• Negative charged surface: 118.349
• Volume: 92.125
• Hydrophobic surface: 94.6743
• Hydrophilic surface: 164.0387

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1