NCID-ZINC04775706

MMsINC code: MMs02404231

• Type: Tautomer
• Formula: C₉H₂₄N₂S+2
• SMILES: SCC[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+2

Potential Energy
Epot(MMFF94)=34.5518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.371 g/mol
• logS: -1.05124
• SlogP: -1.2056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0611082
• Sterimol/B1: 2.47289
• Sterimol/B2: 2.50789
• Sterimol/B3: 3.5305
• Sterimol/B4: 5.56562
• Sterimol/L: 15.8753

Surface and Volume Properties

• Accessible surface: 468.793
• Positive charged surface: 370.692
• Negative charged surface: 98.1008
• Volume: 224.875
• Hydrophobic surface: 312.364
• Hydrophilic surface: 156.429

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• 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