NCID-ZINC05046525

MMsINC code: MMs02431990

• Type: Neutral
• Formula: C₂₈H₃₃N₃O₁₁S
• SMILES: S(=O)(=O)(N\N=C(\C)/C1(O)CC(OC2OC(C)C(O)C(N)C2)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O)C
• InChI: InChI=1/C28H33N3O11S/c1-11-23(32)15(29)8-18(41-11)42-17-10-28(37,12(2)30-31-43(4,38)39)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(40-3)19(13)26(22)35/h5-7,11,15,17-18,23,31-32,34,36-37H,8-10,29H2,1-4H3/b30-12+/t11-,15-,17+,18+,23-,28+/m1/s1

Potential Energy
Epot(MMFF94)=199.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.648 g/mol
• logS: -4.33729
• SlogP: 0.46047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654576
• Sterimol/B1: 3.52506
• Sterimol/B2: 4.9102
• Sterimol/B3: 5.28243
• Sterimol/B4: 8.80254
• Sterimol/L: 19.5345

Surface and Volume Properties

• Accessible surface: 843.209
• Positive charged surface: 560.888
• Negative charged surface: 282.321
• Volume: 527.25
• Hydrophobic surface: 501.256
• Hydrophilic surface: 341.953

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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