ANALYTICONDISCOVERY-ZINC04260507

MMsINC code: MMs00034585

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₄S₂
• SMILES: s1c2c(nc1NC(=O)CSC)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O4S2/c1-26-11-10-21(32)27(2,16-31)20(26)13-19-24(29-25(36-19)28-22(33)15-35-4)18(26)12-23(34)30(3)14-17-8-6-5-7-9-17/h5-9,18,20-21,31-32H,10-16H2,1-4H3,(H,28,29,33)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=219.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.742 g/mol
• logS: -5.2592
• SlogP: 4.17517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642123
• Sterimol/B1: 2.68979
• Sterimol/B2: 5.00329
• Sterimol/B3: 6.05396
• Sterimol/B4: 7.56902
• Sterimol/L: 18.1146

Surface and Volume Properties

• Accessible surface: 749.882
• Positive charged surface: 500.072
• Negative charged surface: 249.811
• Volume: 495.75
• Hydrophobic surface: 538.151
• Hydrophilic surface: 211.731

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1