ANALYTICONDISCOVERY-ZINC04277943

MMsINC code: MMs00035468

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C27H32N6O6S/c28-25(34)23(16-19-17-29-22-9-5-4-8-21(19)22)30-26(35)24-18-32(40(37,38)20-6-2-1-3-7-20)10-11-33(24)27(36)31-12-14-39-15-13-31/h1-9,17,23-24,29H,10-16,18H2,(H2,28,34)(H,30,35)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=173.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.655 g/mol
• logS: -4.11097
• SlogP: 0.50777
• Reactive groups: 0

Topological Properties

• Globularity: 0.1845
• Sterimol/B1: 2.19544
• Sterimol/B2: 3.42564
• Sterimol/B3: 5.89377
• Sterimol/B4: 12.9697
• Sterimol/L: 14.7436

Surface and Volume Properties

• Accessible surface: 814.006
• Positive charged surface: 533.653
• Negative charged surface: 276.15
• Volume: 506.875
• Hydrophobic surface: 602.169
• Hydrophilic surface: 211.837

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