PUBCHEM-ZINC05733429

MMsINC code: MMs03364308

• Type: Neutral
• Formula: C₂₁H₂₅IN₆O₆S
• SMILES: Ic1cc(ccc1O)CCC(=O)NCCSc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C21H25IN6O6S/c22-11-7-10(1-3-12(11)30)2-4-14(31)24-5-6-35-21-26-18(23)15-19(27-21)28(9-25-15)20-17(33)16(32)13(8-29)34-20/h1,3,7,9,13,16-17,20,29-30,32-33H,2,4-6,8H2,(H,24,31)(H2,23,26,27)/t13-,16+,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=125.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.437 g/mol
• logS: -5.09925
• SlogP: 0.26677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0205817
• Sterimol/B1: 2.79208
• Sterimol/B2: 3.51115
• Sterimol/B3: 5.83526
• Sterimol/B4: 5.87245
• Sterimol/L: 26.2462

Surface and Volume Properties

• Accessible surface: 837.588
• Positive charged surface: 528.754
• Negative charged surface: 308.834
• Volume: 456.75
• Hydrophobic surface: 449.877
• Hydrophilic surface: 387.711

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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