ANALYTICONDISCOVERY-ZINC04222333

MMsINC code: MMs00030764

• Type: Neutral
• Formula: C₃₂H₄₅N₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NC1CCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C32H45N3O4S/c1-30(2,3)20-12-10-19(11-13-20)28(39)35-29-34-27-22(16-26(38)33-21-8-6-7-9-21)31(4)15-14-25(37)32(5,18-36)24(31)17-23(27)40-29/h10-13,21-22,24-25,36-37H,6-9,14-18H2,1-5H3,(H,33,38)(H,34,35,39)/t22-,24+,25-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=234.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.795 g/mol
• logS: -7.34881
• SlogP: 5.55727
• Reactive groups: 0

Topological Properties

• Globularity: 0.037331
• Sterimol/B1: 2.44935
• Sterimol/B2: 4.97916
• Sterimol/B3: 5.44554
• Sterimol/B4: 8.52651
• Sterimol/L: 21.6513

Surface and Volume Properties

• Accessible surface: 857.865
• Positive charged surface: 596.133
• Negative charged surface: 261.732
• Volume: 549.375
• Hydrophobic surface: 621.413
• Hydrophilic surface: 236.452

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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