ANALYTICONDISCOVERY-ZINC04149994

MMsINC code: MMs00029262

• Type: Neutral
• Formula: C₂₉H₃₈N₄O₄S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC)CC)C)C(c2nc1NS(=O)(=O)c1c2ncccc2ccc1)C)C
• InChI: InChI=1/C29H38N4O4S2/c1-6-33(7-2)27(35)17(3)20-13-14-29(5)16-21-24(18(4)23(29)26(20)34)31-28(38-21)32-39(36,37)22-12-8-10-19-11-9-15-30-25(19)22/h8-12,15,17-18,20,23,26,34H,6-7,13-14,16H2,1-5H3,(H,31,32)/t17-,18-,20-,23+,26-,29-/m0/s1

Potential Energy
Epot(MMFF94)=101.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.779 g/mol
• logS: -6.04533
• SlogP: 5.04957
• Reactive groups: 0

Topological Properties

• Globularity: 0.123185
• Sterimol/B1: 2.73467
• Sterimol/B2: 3.81791
• Sterimol/B3: 7.09493
• Sterimol/B4: 7.26024
• Sterimol/L: 18.7852

Surface and Volume Properties

• Accessible surface: 820.604
• Positive charged surface: 531.329
• Negative charged surface: 284.048
• Volume: 525.75
• Hydrophobic surface: 593.61
• Hydrophilic surface: 226.994

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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