NCID-ZINC01870004

MMsINC code: MMs02375988

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

Potential Energy
Epot(MMFF94)=15.2351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.161 g/mol
• logS: -0.87427
• SlogP: 0.4005
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458719
• Sterimol/B1: 2.1148
• Sterimol/B2: 2.37479
• Sterimol/B3: 2.37532
• Sterimol/B4: 3.85743
• Sterimol/L: 9.97308

Surface and Volume Properties

• Accessible surface: 271.954
• Positive charged surface: 148.205
• Negative charged surface: 123.749
• Volume: 98.5
• Hydrophobic surface: 173.44
• Hydrophilic surface: 98.514

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