NANOSIN-ZINC04747496

MMsINC code: MMs02211259

• Type: Ionized
• Formula: C₆H₁₀N₃OS+
• SMILES: s1cc(nc1CC[NH3+])C(=O)N
• InChI: InChI=1/C6H9N3OS/c7-2-1-5-9-4(3-11-5)6(8)10/h3H,1-2,7H2,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=5.93128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.232 g/mol
• logS: -0.19337
• SlogP: -0.97363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303675
• Sterimol/B1: 2.37704
• Sterimol/B2: 2.3804
• Sterimol/B3: 2.95865
• Sterimol/B4: 5.67428
• Sterimol/L: 11.5554

Surface and Volume Properties

• Accessible surface: 363.446
• Positive charged surface: 248.689
• Negative charged surface: 114.757
• Volume: 158.875
• Hydrophobic surface: 172.706
• Hydrophilic surface: 190.74

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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