ANALYTICONDISCOVERY-ZINC04221670

MMsINC code: MMs00030027

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₉S₃
• SMILES: s1cccc1CC(NC(=O)C1N(CCC(NS(=O)(=O)c2sccc2)C1)C(=O)C(O)C(O)C(O)=O)C(=O)N
• InChI: InChI=1/C21H26N4O9S3/c22-18(28)13(10-12-3-1-7-35-12)23-19(29)14-9-11(24-37(33,34)15-4-2-8-36-15)5-6-25(14)20(30)16(26)17(27)21(31)32/h1-4,7-8,11,13-14,16-17,24,26-27H,5-6,9-10H2,(H2,22,28)(H,23,29)(H,31,32)/t11-,13-,14-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=157.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.656 g/mol
• logS: -3.48476
• SlogP: -1.53333
• Reactive groups: 0

Topological Properties

• Globularity: 0.203161
• Sterimol/B1: 2.42275
• Sterimol/B2: 5.032
• Sterimol/B3: 7.56534
• Sterimol/B4: 9.70805
• Sterimol/L: 16.7893

Surface and Volume Properties

• Accessible surface: 778.364
• Positive charged surface: 397.91
• Negative charged surface: 380.454
• Volume: 462.75
• Hydrophobic surface: 435.805
• Hydrophilic surface: 342.559

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0