ANALYTICONDISCOVERY-ZINC03840080

MMsINC code: MMs00026980

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₅S
• SMILES: s1cccc1CC(NC(=O)C=1CC(O)C(O)C(NC(=O)C2NCCC2)C=1)C(=O)N
• InChI: InChI=1/C19H26N4O5S/c20-17(26)14(9-11-3-2-6-29-11)23-18(27)10-7-13(16(25)15(24)8-10)22-19(28)12-4-1-5-21-12/h2-3,6-7,12-16,21,24-25H,1,4-5,8-9H2,(H2,20,26)(H,22,28)(H,23,27)/t12-,13-,14+,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=84.6749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.506 g/mol
• logS: -2.31069
• SlogP: -1.45063
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725011
• Sterimol/B1: 3.22965
• Sterimol/B2: 3.33228
• Sterimol/B3: 5.31066
• Sterimol/B4: 8.29136
• Sterimol/L: 18.1315

Surface and Volume Properties

• Accessible surface: 688.161
• Positive charged surface: 443.464
• Negative charged surface: 244.698
• Volume: 381.875
• Hydrophobic surface: 416.633
• Hydrophilic surface: 271.528

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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