ENAMINE-ZINC01839905

MMsINC code: MMs01245019

• Type: Neutral
• Formula: C₃₂H₃₃N₅O₅S
• SMILES: s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1c2nc3c(nc2n(CCc2cc(OC)c(OC)cc2)c1N)cccc3
• InChI: InChI=1/C32H33N5O5S/c1-4-42-32(39)25-19-9-5-8-12-24(19)43-31(25)36-30(38)26-27-29(35-21-11-7-6-10-20(21)34-27)37(28(26)33)16-15-18-13-14-22(40-2)23(17-18)41-3/h6-7,10-11,13-14,17H,4-5,8-9,12,15-16,33H2,1-3H3,(H,36,38)

Potential Energy
Epot(MMFF94)=172.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.712 g/mol
• logS: -8.24143
• SlogP: 6.06221
• Reactive groups: 0

Topological Properties

• Globularity: 0.109453
• Sterimol/B1: 2.53095
• Sterimol/B2: 7.727
• Sterimol/B3: 8.73839
• Sterimol/B4: 9.21655
• Sterimol/L: 22.9951

Surface and Volume Properties

• Accessible surface: 972.842
• Positive charged surface: 670.765
• Negative charged surface: 302.078
• Volume: 557.5
• Hydrophobic surface: 793.664
• Hydrophilic surface: 179.178

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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