APOLLO-ZINC04290090

MMsINC code: MMs00058732

• Type: Neutral
• Formula: C₇H₁₂N₃S+
• SMILES: s1ccnc1N1CC[NH2+]CC1
• InChI: InChI=1/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2/p+1

Potential Energy
Epot(MMFF94)=39.1733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.26 g/mol
• logS: -0.67505
• SlogP: -0.4735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0947961
• Sterimol/B1: 2.7524
• Sterimol/B2: 2.9376
• Sterimol/B3: 3.35838
• Sterimol/B4: 4.45068
• Sterimol/L: 10.9922

Surface and Volume Properties

• Accessible surface: 355.807
• Positive charged surface: 283.339
• Negative charged surface: 72.4685
• Volume: 163.75
• Hydrophobic surface: 268.067
• Hydrophilic surface: 87.74

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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