PUBCHEM-ZINC03144271

MMsINC code: MMs03000997

• Type: Neutral
• Formula: C₂₅H₃₆N₂O₇S
• SMILES: S(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• InChI: InChI=1/C25H36N2O7S/c1-13(2)17-8-18(14(3)4)23(19(9-17)15(5)6)35(31,32)33-12-21-20(28)10-22(34-21)27-11-16(7)24(29)26-25(27)30/h8-9,11,13-15,20-22,28H,10,12H2,1-7H3,(H,26,29,30)/t20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=122.193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.636 g/mol
• logS: -6.57122
• SlogP: 3.6936
• Reactive groups: 0

Topological Properties

• Globularity: 0.125511
• Sterimol/B1: 3.29411
• Sterimol/B2: 4.65344
• Sterimol/B3: 6.28472
• Sterimol/B4: 6.6802
• Sterimol/L: 19.9074

Surface and Volume Properties

• Accessible surface: 776.626
• Positive charged surface: 505.288
• Negative charged surface: 271.338
• Volume: 466.5
• Hydrophobic surface: 467.226
• Hydrophilic surface: 309.4

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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