ANALYTICONDISCOVERY-ZINC04222340

MMsINC code: MMs00030771

• Type: Neutral
• Formula: C₃₃H₄₆N₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)N1CCC(CC1)C(=O)N)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C33H46N4O5S/c1-31(2,3)21-8-6-20(7-9-21)29(42)36-30-35-27-22(16-26(40)37-14-11-19(12-15-37)28(34)41)32(4)13-10-25(39)33(5,18-38)24(32)17-23(27)43-30/h6-9,19,22,24-25,38-39H,10-18H2,1-5H3,(H2,34,41)(H,35,36,42)/t22-,24+,25-,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=236.474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.82 g/mol
• logS: -6.87432
• SlogP: 4.22237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415634
• Sterimol/B1: 2.46888
• Sterimol/B2: 4.84973
• Sterimol/B3: 5.56969
• Sterimol/B4: 11.255
• Sterimol/L: 21.6523

Surface and Volume Properties

• Accessible surface: 903.89
• Positive charged surface: 628.627
• Negative charged surface: 275.263
• Volume: 576.375
• Hydrophobic surface: 581.262
• Hydrophilic surface: 322.628

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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