ASINEX-ZINC00661088

MMsINC code: MMs00146539

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₂S
• SMILES: S(CC(=O)NC1CCCCC1)c1nnc(n1CC)C(NC(=O)c1ccccc1)C
• InChI: InChI=1/C21H29N5O2S/c1-3-26-19(15(2)22-20(28)16-10-6-4-7-11-16)24-25-21(26)29-14-18(27)23-17-12-8-5-9-13-17/h4,6-7,10-11,15,17H,3,5,8-9,12-14H2,1-2H3,(H,22,28)(H,23,27)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=43.0179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.562 g/mol
• logS: -5.54451
• SlogP: 3.6919
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354263
• Sterimol/B1: 2.29088
• Sterimol/B2: 3.32966
• Sterimol/B3: 4.58701
• Sterimol/B4: 10.0931
• Sterimol/L: 22.3931

Surface and Volume Properties

• Accessible surface: 737.888
• Positive charged surface: 475.727
• Negative charged surface: 262.161
• Volume: 404.75
• Hydrophobic surface: 554.753
• Hydrophilic surface: 183.135

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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