NCID-ZINC04715215

MMsINC code: MMs02396181

• Type: Tautomer
• Formula: C₂₈H₃₅N₃O₁₁S
• SMILES: S(=O)(CCC(NCNC(=O)C1C(=O)C2(O)C(CC3C(=C2O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C1=O)C(O)=O)C
• InChI: InChI=1/C28H35N3O11S/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42/h5-7,13-15,19-20,29,32,35,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39)/t13-,14-,15-,19-,20-,27+,28-,43-/m0/s1

Potential Energy
Epot(MMFF94)=182.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 621.664 g/mol
• logS: -2.31446
• SlogP: -1.1299
• Reactive groups: 1

Topological Properties

• Globularity: 0.0670755
• Sterimol/B1: 2.94368
• Sterimol/B2: 4.0436
• Sterimol/B3: 5.34781
• Sterimol/B4: 7.5623
• Sterimol/L: 22.8495

Surface and Volume Properties

• Accessible surface: 828.275
• Positive charged surface: 563.25
• Negative charged surface: 265.026
• Volume: 532.75
• Hydrophobic surface: 478.34
• Hydrophilic surface: 349.935

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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