ANALYTICONDISCOVERY-ZINC05414760

MMsINC code: MMs00037027

• Type: Neutral
• Formula: C₂₅H₃₅N₅O₆S
• SMILES: S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC1CCCNC1=O)c1ccccc1
• InChI: InChI=1/C25H35N5O6S/c31-22(17-37(35,36)19-10-5-2-6-11-19)29-14-15-30(25(34)27-18-8-3-1-4-9-18)21(16-29)24(33)28-20-12-7-13-26-23(20)32/h2,5-6,10-11,18,20-21H,1,3-4,7-9,12-17H2,(H,26,32)(H,27,34)(H,28,33)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=128.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.65 g/mol
• logS: -4.01745
• SlogP: 0.4102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497907
• Sterimol/B1: 3.52829
• Sterimol/B2: 4.589
• Sterimol/B3: 6.60071
• Sterimol/B4: 8.48676
• Sterimol/L: 20.2911

Surface and Volume Properties

• Accessible surface: 824.205
• Positive charged surface: 589.036
• Negative charged surface: 235.169
• Volume: 482.25
• Hydrophobic surface: 653.948
• Hydrophilic surface: 170.257

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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