ANALYTICONDISCOVERY-ZINC04150025

MMsINC code: MMs00029293

• Type: Neutral
• Formula: C₂₇H₃₆N₄O₅S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1NS(=O)(=O)c1ccc(NC(=O)C)cc1)C)C
• InChI: InChI=1/C27H36N4O5S2/c1-14(25(34)29-18-5-6-18)20-11-12-27(4)13-21-23(15(2)22(27)24(20)33)30-26(37-21)31-38(35,36)19-9-7-17(8-10-19)28-16(3)32/h7-10,14-15,18,20,22,24,33H,5-6,11-13H2,1-4H3,(H,28,32)(H,29,34)(H,30,31)/t14-,15-,20-,22+,24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=122.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.74 g/mol
• logS: -5.67019
• SlogP: 3.86997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579812
• Sterimol/B1: 1.969
• Sterimol/B2: 3.76176
• Sterimol/B3: 6.75759
• Sterimol/B4: 8.38191
• Sterimol/L: 22.4973

Surface and Volume Properties

• Accessible surface: 838.33
• Positive charged surface: 524.269
• Negative charged surface: 314.061
• Volume: 509
• Hydrophobic surface: 531.698
• Hydrophilic surface: 306.632

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0