PUBCHEM-ZINC03871888

MMsINC code: MMs03080788

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₆S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(Oc1cc2CCCc2cc1)=O)c1ccccc1
• InChI: InChI=1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18-,19-,20-,23+/m1/s1

Potential Energy
Epot(MMFF94)=186.164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.568 g/mol
• logS: -6.85569
• SlogP: 2.49614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628113
• Sterimol/B1: 3.74471
• Sterimol/B2: 4.90273
• Sterimol/B3: 5.33011
• Sterimol/B4: 6.27296
• Sterimol/L: 20.7175

Surface and Volume Properties

• Accessible surface: 773.299
• Positive charged surface: 428.806
• Negative charged surface: 321.063
• Volume: 449.75
• Hydrophobic surface: 531.953
• Hydrophilic surface: 241.346

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 0