ANALYTICONDISCOVERY-ZINC03838892

MMsINC code: MMs00026265

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)NCC=C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C21H29N5O4S/c1-3-9-23-21(30)24-15-11-17(26(12-15)18(27)13-31-2)20(29)25-16(19(22)28)10-14-7-5-4-6-8-14/h3-8,15-17H,1,9-13H2,2H3,(H2,22,28)(H,25,29)(H2,23,24,30)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=75.9157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.56 g/mol
• logS: -3.79013
• SlogP: 0.01687
• Reactive groups: 1

Topological Properties

• Globularity: 0.0657748
• Sterimol/B1: 2.50929
• Sterimol/B2: 3.09302
• Sterimol/B3: 4.3517
• Sterimol/B4: 14.2014
• Sterimol/L: 17.9108

Surface and Volume Properties

• Accessible surface: 766.608
• Positive charged surface: 483.533
• Negative charged surface: 283.074
• Volume: 424.125
• Hydrophobic surface: 469.49
• Hydrophilic surface: 297.118

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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