ENAMINE-ZINC03166608

MMsINC code: MMs01292839

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₆S₃
• SMILES: s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(C2)C)C)cc1
• InChI: InChI=1/C20H22N4O6S3/c1-12-10-24(11-13(2)30-12)33(28,29)15-5-3-14(4-6-15)19(25)23-20-22-17-8-7-16(32(21,26)27)9-18(17)31-20/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H,22,23,25)/t12-,13+

Potential Energy
Epot(MMFF94)=64.4492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.616 g/mol
• logS: -5.72779
• SlogP: 1.9939
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334397
• Sterimol/B1: 2.34446
• Sterimol/B2: 2.71086
• Sterimol/B3: 5.65043
• Sterimol/B4: 7.2476
• Sterimol/L: 23.1007

Surface and Volume Properties

• Accessible surface: 758.271
• Positive charged surface: 406.468
• Negative charged surface: 351.804
• Volume: 417.625
• Hydrophobic surface: 451.438
• Hydrophilic surface: 306.833

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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