ACDBLOCKS-ZINC02534013

MMsINC code: MMs00000606

• Type: Neutral
• Formula: C₇H₁₁N₂S+
• SMILES: s1ccnc1C1[NH2+]CCC1
• InChI: InChI=1/C7H10N2S/c1-2-6(8-3-1)7-9-4-5-10-7/h4-6,8H,1-3H2/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=8.65695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.245 g/mol
• logS: -0.35482
• SlogP: 0.6369
• Reactive groups: 0

Topological Properties

• Globularity: 0.17668
• Sterimol/B1: 2.4123
• Sterimol/B2: 2.86722
• Sterimol/B3: 3.81375
• Sterimol/B4: 4.41599
• Sterimol/L: 10.5453

Surface and Volume Properties

• Accessible surface: 336.126
• Positive charged surface: 245.516
• Negative charged surface: 90.61
• Volume: 150.125
• Hydrophobic surface: 285.963
• Hydrophilic surface: 50.163

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1