ANALYTICONDISCOVERY-ZINC04277901

MMsINC code: MMs00035442

• Type: Neutral
• Formula: C₂₃H₃₅N₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)NC(C)C
• InChI: InChI=1/C23H35N5O4S/c1-15(2)25-23(32)27-10-11-28(22(31)19-9-6-12-33-19)18(14-27)21(30)26-17(20(24)29)13-16-7-4-3-5-8-16/h6,9,12,15-18H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,24,29)(H,25,32)(H,26,30)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=142.516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.63 g/mol
• logS: -5.39692
• SlogP: 1.933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708775
• Sterimol/B1: 2.53029
• Sterimol/B2: 3.89177
• Sterimol/B3: 3.99626
• Sterimol/B4: 12.5528
• Sterimol/L: 16.086

Surface and Volume Properties

• Accessible surface: 762.773
• Positive charged surface: 527.267
• Negative charged surface: 235.506
• Volume: 451.875
• Hydrophobic surface: 569.672
• Hydrophilic surface: 193.101

Pharmacophoric Properties

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