ENAMINE-ZINC03542071

MMsINC code: MMs01498719

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₃S
• SMILES: S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CCCCCCC(C)C
• InChI: InChI=1/C21H30N4O3S/c1-14(2)10-6-4-5-9-13-25-19(27)16-11-7-8-12-17(16)23-21(25)29-15(3)18(26)24-20(22)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H3,22,24,26,28)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=31.1947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.562 g/mol
• logS: -7.5879
• SlogP: 4.053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451619
• Sterimol/B1: 2.31108
• Sterimol/B2: 4.94062
• Sterimol/B3: 7.73865
• Sterimol/B4: 8.08664
• Sterimol/L: 18.491

Surface and Volume Properties

• Accessible surface: 743.318
• Positive charged surface: 504.349
• Negative charged surface: 238.969
• Volume: 408.75
• Hydrophobic surface: 474
• Hydrophilic surface: 269.318

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