ANALYTICONDISCOVERY-ZINC03841011

MMsINC code: MMs00027834

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₃S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H33N3O3S/c1-24-11-10-20(30)25(2,14-29)19(24)13-18-22(17(24)12-21(31)26-16-8-9-16)28-23(32-18)27-15-6-4-3-5-7-15/h3-7,16-17,19-20,29-30H,8-14H2,1-2H3,(H,26,31)(H,27,28)/t17-,19+,20-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=208.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.623 g/mol
• logS: -4.57602
• SlogP: 3.97087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779137
• Sterimol/B1: 2.36402
• Sterimol/B2: 4.97623
• Sterimol/B3: 7.40277
• Sterimol/B4: 7.62816
• Sterimol/L: 16.8101

Surface and Volume Properties

• Accessible surface: 708.839
• Positive charged surface: 480.162
• Negative charged surface: 228.677
• Volume: 434.875
• Hydrophobic surface: 496.078
• Hydrophilic surface: 212.761

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0