NCID-ZINC05438990

MMsINC code: MMs02462659

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₈S₂
• SMILES: S(SCCC(NC(OCc1ccccc1)=O)C(O)=O)CCC(NC(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C24H28N2O8S2/c27-21(28)19(25-23(31)33-15-17-7-3-1-4-8-17)11-13-35-36-14-12-20(22(29)30)26-24(32)34-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=35.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.626 g/mol
• logS: -6.11602
• SlogP: 4.44
• Reactive groups: 1

Topological Properties

• Globularity: 0.157911
• Sterimol/B1: 2.25654
• Sterimol/B2: 2.46845
• Sterimol/B3: 7.09726
• Sterimol/B4: 11.9441
• Sterimol/L: 15.5622

Surface and Volume Properties

• Accessible surface: 839.377
• Positive charged surface: 457.717
• Negative charged surface: 381.66
• Volume: 481.625
• Hydrophobic surface: 491.978
• Hydrophilic surface: 347.399

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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