PUBCHEM-ZINC05113214

MMsINC code: MMs03201568

• Type: Neutral
• Formula: C₉H₂₃N₃S
• SMILES: SCCNCCCNCCCCN
• InChI: InChI=1/C9H23N3S/c10-4-1-2-5-11-6-3-7-12-8-9-13/h11-13H,1-10H2

Potential Energy
Epot(MMFF94)=-1.35217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.37 g/mol
• logS: -0.40955
• SlogP: 0.2244
• Reactive groups: 1

Topological Properties

• Globularity: 0.0196665
• Sterimol/B1: 2.3872
• Sterimol/B2: 2.48243
• Sterimol/B3: 2.76385
• Sterimol/B4: 3.17884
• Sterimol/L: 19.4362

Surface and Volume Properties

• Accessible surface: 511.032
• Positive charged surface: 417.6
• Negative charged surface: 93.4323
• Volume: 229
• Hydrophobic surface: 349.103
• Hydrophilic surface: 161.929

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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