PUBCHEM-ZINC05888964

MMsINC code: MMs03430658

• Type: Neutral
• Formula: C₇H₁₅NS
• SMILES: SC1CCC(CC1N)C
• InChI: InChI=1/C7H15NS/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3/t5-,6+,7-/m0/s1

Potential Energy
Epot(MMFF94)=19.9059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.27 g/mol
• logS: -1.7415
• SlogP: 1.4321
• Reactive groups: 1

Topological Properties

• Globularity: 0.222643
• Sterimol/B1: 2.96576
• Sterimol/B2: 3.20567
• Sterimol/B3: 3.60775
• Sterimol/B4: 3.88691
• Sterimol/L: 10.2181

Surface and Volume Properties

• Accessible surface: 331.434
• Positive charged surface: 242.43
• Negative charged surface: 89.0046
• Volume: 153.875
• Hydrophobic surface: 220.103
• Hydrophilic surface: 111.331

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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