ANALYTICONDISCOVERY-ZINC03841027

MMsINC code: MMs00027850

• Type: Neutral
• Formula: C₂₈H₃₅N₃O₃S₂
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)NCc1ccccc1
• InChI: InChI=1/C28H35N3O3S2/c1-27-11-10-23(33)28(2,17-32)22(27)14-21-25(20(27)13-24(34)29-16-19-9-6-12-35-19)31-26(36-21)30-15-18-7-4-3-5-8-18/h3-9,12,20,22-23,32-33H,10-11,13-17H2,1-2H3,(H,29,34)(H,30,31)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=189.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.738 g/mol
• logS: -5.54225
• SlogP: 5.47147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0705781
• Sterimol/B1: 2.5557
• Sterimol/B2: 4.96501
• Sterimol/B3: 6.19815
• Sterimol/B4: 8.94359
• Sterimol/L: 18.9539

Surface and Volume Properties

• Accessible surface: 809.572
• Positive charged surface: 500.743
• Negative charged surface: 308.829
• Volume: 491.875
• Hydrophobic surface: 633.861
• Hydrophilic surface: 175.711

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0