ANALYTICONDISCOVERY-ZINC04147993

MMsINC code: MMs00029251

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C28H37N5O4S/c1-31(2)21-12-10-20(11-13-21)27(36)32-14-15-33(28(37)24-9-6-16-38-24)23(18-32)26(35)30-22(25(29)34)17-19-7-4-3-5-8-19/h6,9-13,16,19,22-23H,3-5,7-8,14-15,17-18H2,1-2H3,(H2,29,34)(H,30,35)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=204.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.701 g/mol
• logS: -6.59659
• SlogP: 2.7214
• Reactive groups: 0

Topological Properties

• Globularity: 0.112443
• Sterimol/B1: 4.0987
• Sterimol/B2: 4.13932
• Sterimol/B3: 5.03724
• Sterimol/B4: 9.30831
• Sterimol/L: 17.8925

Surface and Volume Properties

• Accessible surface: 836.77
• Positive charged surface: 592.974
• Negative charged surface: 243.796
• Volume: 513.25
• Hydrophobic surface: 684.068
• Hydrophilic surface: 152.702

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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