PUBCHEM-ZINC05138809

MMsINC code: MMs03210813

• Type: Neutral
• Formula: C₃H₉NS
• SMILES: SCC(N)C
• InChI: InChI=1/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1

Potential Energy
Epot(MMFF94)=7.10973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.178 g/mol
• logS: -0.59757
• SlogP: 0.2634
• Reactive groups: 1

Topological Properties

• Globularity: 0.154981
• Sterimol/B1: 2.44445
• Sterimol/B2: 2.60722
• Sterimol/B3: 2.93463
• Sterimol/B4: 4.14616
• Sterimol/L: 8.67275

Surface and Volume Properties

• Accessible surface: 260.603
• Positive charged surface: 178.957
• Negative charged surface: 81.6466
• Volume: 96.375
• Hydrophobic surface: 137.906
• Hydrophilic surface: 122.697

Pharmacophoric Properties

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