ANALYTICONDISCOVERY-ZINC03841836

MMsINC code: MMs00028588

• Type: Neutral
• Formula: C₂₈H₄₀N₄O₄S
• SMILES: s1c2c(nc1NC(=O)CC(C)(C)C)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H40N4O4S/c1-26(2,3)13-23(36)31-25-32-24-18(11-22(35)30-15-17-7-6-10-29-14-17)27(4)9-8-21(34)28(5,16-33)20(27)12-19(24)37-25/h6-7,10,14,18,20-21,33-34H,8-9,11-13,15-16H2,1-5H3,(H,30,35)(H,31,32,36)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=217.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.718 g/mol
• logS: -4.86996
• SlogP: 4.30117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689997
• Sterimol/B1: 2.60298
• Sterimol/B2: 4.87708
• Sterimol/B3: 6.01229
• Sterimol/B4: 10.7351
• Sterimol/L: 18.5844

Surface and Volume Properties

• Accessible surface: 817.126
• Positive charged surface: 594.959
• Negative charged surface: 222.167
• Volume: 503.375
• Hydrophobic surface: 563.945
• Hydrophilic surface: 253.181

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: 1