SIAL-ZINC04534203

MMsINC code: MMs03919137

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₇S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C23H34N4O7S/c1-23(2,3)34-22(33)27-15(10-11-35-4)20(31)26-17(13-18(28)29)21(32)25-16(19(24)30)12-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3,(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=92.7887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.612 g/mol
• logS: -4.34604
• SlogP: 0.80507
• Reactive groups: 0

Topological Properties

• Globularity: 0.114737
• Sterimol/B1: 4.80618
• Sterimol/B2: 5.3972
• Sterimol/B3: 5.57531
• Sterimol/B4: 8.65763
• Sterimol/L: 16.7465

Surface and Volume Properties

• Accessible surface: 829.95
• Positive charged surface: 512.513
• Negative charged surface: 317.437
• Volume: 475.375
• Hydrophobic surface: 484.434
• Hydrophilic surface: 345.516

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0