ENAMINE-ZINC04218656

MMsINC code: MMs01535652

• Type: Neutral
• Formula: C₇H₁₂NS₂+
• SMILES: s1cc(cc1)CSCC[NH3+]
• InChI: InChI=1/C7H11NS2/c8-2-4-10-6-7-1-3-9-5-7/h1,3,5H,2,4,6,8H2/p+1

Potential Energy
Epot(MMFF94)=19.4042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.312 g/mol
• logS: -1.67104
• SlogP: 1.4896
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549148
• Sterimol/B1: 2.47627
• Sterimol/B2: 2.81888
• Sterimol/B3: 3.09543
• Sterimol/B4: 4.80512
• Sterimol/L: 13.1882

Surface and Volume Properties

• Accessible surface: 391.991
• Positive charged surface: 249.44
• Negative charged surface: 142.551
• Volume: 170.5
• Hydrophobic surface: 273.358
• Hydrophilic surface: 118.633

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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