ANALYTICONDISCOVERY-ZINC03841618

MMsINC code: MMs00028348

• Type: Neutral
• Formula: C₂₇H₃₆N₄O₄S
• SMILES: s1c2c(nc1NC(=O)C1CCC1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H36N4O4S/c1-26-9-8-21(33)27(2,15-32)20(26)12-19-23(30-25(36-19)31-24(35)17-6-3-7-17)18(26)11-22(34)29-14-16-5-4-10-28-13-16/h4-5,10,13,17-18,20-21,32-33H,3,6-9,11-12,14-15H2,1-2H3,(H,29,34)(H,30,31,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=201.735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.675 g/mol
• logS: -3.93925
• SlogP: 3.66507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721314
• Sterimol/B1: 2.5303
• Sterimol/B2: 4.80016
• Sterimol/B3: 8.38882
• Sterimol/B4: 8.71576
• Sterimol/L: 16.2716

Surface and Volume Properties

• Accessible surface: 788.024
• Positive charged surface: 445.753
• Negative charged surface: 174.561
• Volume: 476.625
• Hydrophobic surface: 580.407
• Hydrophilic surface: 207.617

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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