SIAL-ZINC04534202

MMsINC code: MMs03919135

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=93.2407 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: 0.159914
• Sterimol/B1: 5.13078
• Sterimol/B2: 5.30838
• Sterimol/B3: 6.3955
• Sterimol/B4: 7.33438
• Sterimol/L: 17.1114

Surface and Volume Properties

• Accessible surface: 831.118
• Positive charged surface: 513.447
• Negative charged surface: 317.671
• Volume: 471.875
• Hydrophobic surface: 483.527
• Hydrophilic surface: 347.591

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