ANALYTICONDISCOVERY-ZINC04277968

MMsINC code: MMs00035483

• Type: Neutral
• Formula: C₂₄H₃₃N₅O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C24H33N5O5S/c1-35(33,34)28-11-12-29(24(32)16-7-3-2-4-8-16)21(15-28)23(31)27-20(22(25)30)13-17-14-26-19-10-6-5-9-18(17)19/h5-6,9-10,14,16,20-21,26H,2-4,7-8,11-13,15H2,1H3,(H2,25,30)(H,27,31)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=122.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.624 g/mol
• logS: -4.11492
• SlogP: 0.73317
• Reactive groups: 0

Topological Properties

• Globularity: 0.142656
• Sterimol/B1: 2.44497
• Sterimol/B2: 3.689
• Sterimol/B3: 5.23088
• Sterimol/B4: 12.54
• Sterimol/L: 15.5908

Surface and Volume Properties

• Accessible surface: 750.508
• Positive charged surface: 509.265
• Negative charged surface: 237.51
• Volume: 459.75
• Hydrophobic surface: 558.281
• Hydrophilic surface: 192.227

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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