ANALYTICONDISCOVERY-ZINC04201136

MMsINC code: MMs00029790

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₅S
• SMILES: s1cccc1CC(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1/C24H31N5O5S/c1-14(30)27-7-4-15(5-8-27)23(33)28-9-6-18-21(28)24(34)29-13-16(11-19(29)22(32)26-18)25-20(31)12-17-3-2-10-35-17/h2-3,10,15-16,18-19,21H,4-9,11-13H2,1H3,(H,25,31)(H,26,32)/t16-,18-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=188.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.608 g/mol
• logS: -2.93774
• SlogP: -0.26593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0546443
• Sterimol/B1: 2.51683
• Sterimol/B2: 2.89548
• Sterimol/B3: 5.18688
• Sterimol/B4: 10.9015
• Sterimol/L: 19.175

Surface and Volume Properties

• Accessible surface: 778.735
• Positive charged surface: 529.225
• Negative charged surface: 249.51
• Volume: 450.25
• Hydrophobic surface: 613.69
• Hydrophilic surface: 165.045

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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