AURORAFEINCHEMIE-ZINC03958365

MMsINC code: MMs00459597

• Type: Neutral
• Formula: C₃H₇NOS
• SMILES: SC(=O)N(C)C
• InChI: InChI=1/C3H7NOS/c1-4(2)3(5)6/h1-2H3,(H,5,6)

Potential Energy
Epot(MMFF94)=1.52206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.161 g/mol
• logS: -0.70154
• SlogP: 0.5978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942984
• Sterimol/B1: 2.51246
• Sterimol/B2: 2.51306
• Sterimol/B3: 2.69544
• Sterimol/B4: 4.26539
• Sterimol/L: 8.461

Surface and Volume Properties

• Accessible surface: 267.897
• Positive charged surface: 190.8
• Negative charged surface: 77.0975
• Volume: 99.875
• Hydrophobic surface: 176.052
• Hydrophilic surface: 91.845

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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