ENAMINE-ZINC03200939

MMsINC code: MMs01304326

• Type: Neutral
• Formula: C₂₉H₂₅N₃O₃S₃
• SMILES: s1c2c(nc1-c1c3CCCCc3sc1NC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)cccc2
• InChI: InChI=1/C29H25N3O3S3/c1-32(20-9-3-2-4-10-20)38(34,35)21-17-15-19(16-18-21)27(33)31-29-26(22-11-5-7-13-24(22)36-29)28-30-23-12-6-8-14-25(23)37-28/h2-4,6,8-10,12,14-18H,5,7,11,13H2,1H3,(H,31,33)

Potential Energy
Epot(MMFF94)=131.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.735 g/mol
• logS: -9.51688
• SlogP: 6.98094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332654
• Sterimol/B1: 2.99026
• Sterimol/B2: 4.67105
• Sterimol/B3: 6.20658
• Sterimol/B4: 7.91684
• Sterimol/L: 21.1557

Surface and Volume Properties

• Accessible surface: 814.828
• Positive charged surface: 452.926
• Negative charged surface: 361.902
• Volume: 496.875
• Hydrophobic surface: 707.456
• Hydrophilic surface: 107.372

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0