ANALYTICONDISCOVERY-ZINC03840986

MMsINC code: MMs00027810

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCN(CC3)C)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C27H39N5O3S/c1-16(25(35)32-13-11-30(4)12-14-32)18-8-9-27(3)15-20-22(17(2)21(27)23(18)33)28-26(36-20)29-24(34)19-7-6-10-31(19)5/h6-7,10,16-18,21,23,33H,8-9,11-15H2,1-5H3,(H,28,29,34)/t16-,17-,18+,21+,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=142.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.707 g/mol
• logS: -3.6474
• SlogP: 3.55617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847165
• Sterimol/B1: 1.969
• Sterimol/B2: 3.31502
• Sterimol/B3: 6.848
• Sterimol/B4: 8.41528
• Sterimol/L: 21.2841

Surface and Volume Properties

• Accessible surface: 785.401
• Positive charged surface: 580.253
• Negative charged surface: 205.147
• Volume: 492.875
• Hydrophobic surface: 611.314
• Hydrophilic surface: 174.087

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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