ENAMINE-ZINC06787953

MMsINC code: MMs01697842

• Type: Neutral
• Formula: C₂₀H₂₄N₅O₃S+
• SMILES: s1c2c(nc1C1[NH+](CCC1)CC(=O)C=1C(=O)NC(=O)N(CCC)C=1N)cccc2
• InChI: InChI=1/C20H23N5O3S/c1-2-9-25-17(21)16(18(27)23-20(25)28)14(26)11-24-10-5-7-13(24)19-22-12-6-3-4-8-15(12)29-19/h3-4,6,8,13H,2,5,7,9-11,21H2,1H3,(H,23,27,28)/p+1/t13-/m0/s1

Potential Energy
Epot(MMFF94)=14.7065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.51 g/mol
• logS: -3.93381
• SlogP: 0.8128
• Reactive groups: 1

Topological Properties

• Globularity: 0.106596
• Sterimol/B1: 3.10165
• Sterimol/B2: 5.22005
• Sterimol/B3: 6.21129
• Sterimol/B4: 6.68681
• Sterimol/L: 17.8791

Surface and Volume Properties

• Accessible surface: 669.597
• Positive charged surface: 442.271
• Negative charged surface: 227.327
• Volume: 380.375
• Hydrophobic surface: 456.675
• Hydrophilic surface: 212.922

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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