ENAMINE-ZINC02638981

MMsINC code: MMs01267705

• Type: Ionized
• Formula: C₁₀H₂₂NOS+
• SMILES: S(CC[NH2+]CCO)C1CCCCC1
• InChI: InChI=1/C10H21NOS/c12-8-6-11-7-9-13-10-4-2-1-3-5-10/h10-12H,1-9H2/p+1

Potential Energy
Epot(MMFF94)=22.1823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.358 g/mol
• logS: -1.59357
• SlogP: 0.608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0406998
• Sterimol/B1: 2.97904
• Sterimol/B2: 3.12893
• Sterimol/B3: 3.33975
• Sterimol/B4: 4.51945
• Sterimol/L: 15.0752

Surface and Volume Properties

• Accessible surface: 464.126
• Positive charged surface: 387.79
• Negative charged surface: 76.3358
• Volume: 220.25
• Hydrophobic surface: 357.556
• Hydrophilic surface: 106.57

Pharmacophoric Properties

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