ANALYTICONDISCOVERY-ZINC04147221

MMsINC code: MMs00028966

• Type: Neutral
• Formula: C₂₉H₄₀N₄O₄S
• SMILES: s1c2c(nc1NC(=O)C1CCCCC1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H40N4O4S/c1-28-11-10-23(35)29(2,17-34)22(28)14-21-25(20(28)13-24(36)31-16-18-7-6-12-30-15-18)32-27(38-21)33-26(37)19-8-4-3-5-9-19/h6-7,12,15,19-20,22-23,34-35H,3-5,8-11,13-14,16-17H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=194.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.729 g/mol
• logS: -4.96969
• SlogP: 4.44527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607292
• Sterimol/B1: 2.49615
• Sterimol/B2: 4.81339
• Sterimol/B3: 5.87946
• Sterimol/B4: 10.2422
• Sterimol/L: 19.3942

Surface and Volume Properties

• Accessible surface: 829.633
• Positive charged surface: 617.554
• Negative charged surface: 212.079
• Volume: 506.625
• Hydrophobic surface: 623.534
• Hydrophilic surface: 206.099

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