ANALYTICONDISCOVERY-ZINC04147234

MMsINC code: MMs00028968

• Type: Neutral
• Formula: C₃₃H₄₂N₄O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C33H42N4O4S/c1-31(2,3)22-10-8-21(9-11-22)29(41)37-30-36-28-23(15-27(40)35-18-20-7-6-14-34-17-20)32(4)13-12-26(39)33(5,19-38)25(32)16-24(28)42-30/h6-11,14,17,23,25-26,38-39H,12-13,15-16,18-19H2,1-5H3,(H,35,40)(H,36,37,41)/t23-,25+,26-,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=241.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.789 g/mol
• logS: -6.90265
• SlogP: 5.47627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0386658
• Sterimol/B1: 2.55812
• Sterimol/B2: 4.93705
• Sterimol/B3: 5.53105
• Sterimol/B4: 10.5054
• Sterimol/L: 21.6682

Surface and Volume Properties

• Accessible surface: 901.328
• Positive charged surface: 618.041
• Negative charged surface: 283.287
• Volume: 563.75
• Hydrophobic surface: 637.23
• Hydrophilic surface: 264.098

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