ANALYTICONDISCOVERY-ZINC03840081

MMsINC code: MMs00026982

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅S
• SMILES: s1cccc1CC(NC(=O)C=1CC(O)C(O)C(NC(=O)NC2CCCCC2)C=1)C(=O)N
• InChI: InChI=1/C21H30N4O5S/c22-19(28)16(11-14-7-4-8-31-14)24-20(29)12-9-15(18(27)17(26)10-12)25-21(30)23-13-5-2-1-3-6-13/h4,7-9,13,15-18,26-27H,1-3,5-6,10-11H2,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=41.9265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.56 g/mol
• logS: -3.30373
• SlogP: 0.31307
• Reactive groups: 1

Topological Properties

• Globularity: 0.0641691
• Sterimol/B1: 3.39519
• Sterimol/B2: 4.3727
• Sterimol/B3: 5.61973
• Sterimol/B4: 7.95774
• Sterimol/L: 19.4933

Surface and Volume Properties

• Accessible surface: 741.368
• Positive charged surface: 487.908
• Negative charged surface: 253.46
• Volume: 415.5
• Hydrophobic surface: 471.887
• Hydrophilic surface: 269.481

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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