ANALYTICONDISCOVERY-ZINC04147931

MMsINC code: MMs00029193

• Type: Neutral
• Formula: C₂₂H₂₈N₆O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1cccnc1)C(=O)N)C(=O)NC(C)C
• InChI: InChI=1/C22H28N6O4S/c1-14(2)25-22(32)27-8-9-28(21(31)18-6-4-10-33-18)17(13-27)20(30)26-16(19(23)29)11-15-5-3-7-24-12-15/h3-7,10,12,14,16-17H,8-9,11,13H2,1-2H3,(H2,23,29)(H,25,32)(H,26,30)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=154.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.57 g/mol
• logS: -2.96511
• SlogP: 0.60027
• Reactive groups: 0

Topological Properties

• Globularity: 0.104808
• Sterimol/B1: 3.29593
• Sterimol/B2: 5.42107
• Sterimol/B3: 6.47108
• Sterimol/B4: 8.0564
• Sterimol/L: 17.1

Surface and Volume Properties

• Accessible surface: 730.991
• Positive charged surface: 482.272
• Negative charged surface: 248.72
• Volume: 432.25
• Hydrophobic surface: 520.001
• Hydrophilic surface: 210.99

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0