NCID-ZINC04775706

MMsINC code: MMs02404232

• Type: Ionized
• Formula: C₉H₂₃N₂S+
• SMILES: [S-]CC[NH2+]CCC[NH+](CC)CC
• InChI: InChI=1/C9H22N2S/c1-3-11(4-2)8-5-6-10-7-9-12/h10,12H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=16.9159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.363 g/mol
• logS: -1.18504
• SlogP: -1.5885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753502
• Sterimol/B1: 2.16399
• Sterimol/B2: 2.50431
• Sterimol/B3: 3.97636
• Sterimol/B4: 6.72689
• Sterimol/L: 14.9918

Surface and Volume Properties

• Accessible surface: 467.35
• Positive charged surface: 337.784
• Negative charged surface: 129.566
• Volume: 221.625
• Hydrophobic surface: 300.7
• Hydrophilic surface: 166.65

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 2
• 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