OTAVA-ZINC02713952

MMsINC code: MMs02580061

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₃S₃
• SMILES: S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1CC=C)CSc1nc(cc(n1)C)C
• InChI: InChI=1/C20H23N7O3S3/c1-4-9-27-17(11-31-19-22-13(2)10-14(3)23-19)25-26-20(27)32-12-18(28)24-15-5-7-16(8-6-15)33(21,29)30/h4-8,10H,1,9,11-12H2,2-3H3,(H,24,28)(H2,21,29,30)

Potential Energy
Epot(MMFF94)=45.0636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.648 g/mol
• logS: -6.9723
• SlogP: 3.07424
• Reactive groups: 0

Topological Properties

• Globularity: 0.0284515
• Sterimol/B1: 2.30247
• Sterimol/B2: 2.43057
• Sterimol/B3: 5.96158
• Sterimol/B4: 7.56193
• Sterimol/L: 25.2813

Surface and Volume Properties

• Accessible surface: 810.26
• Positive charged surface: 459.756
• Negative charged surface: 350.503
• Volume: 436.375
• Hydrophobic surface: 458.744
• Hydrophilic surface: 351.516

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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