NCID-ZINC04775706

MMsINC code: MMs02404230

• Type: Neutral
• Formula: C₉H₂₂N₂S
• SMILES: SCCNCCCN(CC)CC
• InChI: InChI=1/C9H22N2S/c1-3-11(4-2)8-5-6-10-7-9-12/h10,12H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=15.8325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.355 g/mol
• logS: -1.10002
• SlogP: 1.2377
• Reactive groups: 1

Topological Properties

• Globularity: 0.0544379
• Sterimol/B1: 2.14582
• Sterimol/B2: 2.54349
• Sterimol/B3: 3.7042
• Sterimol/B4: 6.63092
• Sterimol/L: 14.9132

Surface and Volume Properties

• Accessible surface: 464.378
• Positive charged surface: 356.63
• Negative charged surface: 107.748
• Volume: 215.5
• Hydrophobic surface: 346.212
• Hydrophilic surface: 118.166

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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