PUBCHEM-ZINC05733414

MMsINC code: MMs03364288

• Type: Neutral
• Formula: C₂₁H₂₆N₆O₆S
• SMILES: S(CCNC(=O)CCc1ccc(O)cc1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C21H26N6O6S/c22-18-15-19(27(10-24-15)20-17(32)16(31)13(9-28)33-20)26-21(25-18)34-8-7-23-14(30)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,10,13,16-17,20,28-29,31-32H,3,6-9H2,(H,23,30)(H2,22,25,26)/t13-,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=97.7295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.541 g/mol
• logS: -4.10773
• SlogP: -0.33783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202935
• Sterimol/B1: 2.4775
• Sterimol/B2: 4.05535
• Sterimol/B3: 4.99599
• Sterimol/B4: 5.72132
• Sterimol/L: 26.4506

Surface and Volume Properties

• Accessible surface: 810.978
• Positive charged surface: 566.332
• Negative charged surface: 244.646
• Volume: 429.5
• Hydrophobic surface: 410.824
• Hydrophilic surface: 400.154

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: 2
• Oprea's lead like rule: 0