OAKWOOD-ZINC04298829

MMsINC code: MMs02552387

• Type: Neutral
• Formula: C₇H₁₃N₂S+
• SMILES: s1cc(nc1C[NH2+]CC)C
• InChI: InChI=1/C7H12N2S/c1-3-8-4-7-9-6(2)5-10-7/h5,8H,3-4H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=3.50726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.261 g/mol
• logS: -0.44304
• SlogP: 0.80122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411364
• Sterimol/B1: 2.3833
• Sterimol/B2: 2.44986
• Sterimol/B3: 2.5308
• Sterimol/B4: 5.53787
• Sterimol/L: 12.1514

Surface and Volume Properties

• Accessible surface: 375.691
• Positive charged surface: 256.347
• Negative charged surface: 119.343
• Volume: 162.75
• Hydrophobic surface: 314.998
• Hydrophilic surface: 60.693

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