ANALYTICONDISCOVERY-ZINC03840406

MMsINC code: MMs00027212

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₄S
• SMILES: s1cccc1CC(=O)NC1CC(N(CC1)C(=O)C(NC)C)C(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C21H33N5O4S/c1-12(2)18(19(22)28)25-20(29)16-10-14(7-8-26(16)21(30)13(3)23-4)24-17(27)11-15-6-5-9-31-15/h5-6,9,12-14,16,18,23H,7-8,10-11H2,1-4H3,(H2,22,28)(H,24,27)(H,25,29)/t13-,14-,16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=148.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.592 g/mol
• logS: -3.29414
• SlogP: 0.00037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936595
• Sterimol/B1: 2.24688
• Sterimol/B2: 3.44055
• Sterimol/B3: 5.84749
• Sterimol/B4: 10.7378
• Sterimol/L: 18.746

Surface and Volume Properties

• Accessible surface: 741.658
• Positive charged surface: 501.138
• Negative charged surface: 240.52
• Volume: 427.375
• Hydrophobic surface: 535.904
• Hydrophilic surface: 205.754

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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