SIAL-ZINC04533981

MMsINC code: MMs03919003

• Type: Neutral
• Formula: C₁₄H₂₈N₂O₅S
• SMILES: S(CCCCCCN)C1OC(CO)C(O)C(O)C1NC(=O)C
• InChI: InChI=1/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)21-14(11)22-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/t10-,11+,12+,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=71.3517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.453 g/mol
• logS: -0.82538
• SlogP: -0.8176
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599763
• Sterimol/B1: 2.13221
• Sterimol/B2: 2.40202
• Sterimol/B3: 5.23144
• Sterimol/B4: 9.11722
• Sterimol/L: 18.098

Surface and Volume Properties

• Accessible surface: 622.647
• Positive charged surface: 492.773
• Negative charged surface: 129.874
• Volume: 321.125
• Hydrophobic surface: 383.002
• Hydrophilic surface: 239.645

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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