ANALYTICONDISCOVERY-ZINC03841019

MMsINC code: MMs00027842

• Type: Neutral
• Formula: C₂₈H₃₉N₃O₃S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NC1CCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H39N3O3S/c1-27-13-12-23(33)28(2,17-32)22(27)15-21-25(20(27)14-24(34)30-19-10-6-7-11-19)31-26(35-21)29-16-18-8-4-3-5-9-18/h3-5,8-9,19-20,22-23,32-33H,6-7,10-17H2,1-2H3,(H,29,31)(H,30,34)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=189.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.704 g/mol
• logS: -4.9236
• SlogP: 4.88597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674873
• Sterimol/B1: 2.48972
• Sterimol/B2: 5.01377
• Sterimol/B3: 6.05691
• Sterimol/B4: 6.89607
• Sterimol/L: 18.9872

Surface and Volume Properties

• Accessible surface: 777.33
• Positive charged surface: 545.81
• Negative charged surface: 231.52
• Volume: 483.5
• Hydrophobic surface: 615.909
• Hydrophilic surface: 161.421

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