IFLAB-ZINC04305647

MMsINC code: MMs02038536

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₂S
• SMILES: s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCCCN(C)C
• InChI: InChI=1/C21H28N4O2S/c1-24(2)12-6-11-22-20(26)21(27)23-15-18(19-9-5-14-28-19)25-13-10-16-7-3-4-8-17(16)25/h3-5,7-9,14,18H,6,10-13,15H2,1-2H3,(H,22,26)(H,23,27)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=149.366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.547 g/mol
• logS: -3.51553
• SlogP: 2.13147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435446
• Sterimol/B1: 3.30385
• Sterimol/B2: 4.55926
• Sterimol/B3: 6.44971
• Sterimol/B4: 7.16199
• Sterimol/L: 18.9084

Surface and Volume Properties

• Accessible surface: 703.489
• Positive charged surface: 494.362
• Negative charged surface: 209.127
• Volume: 393.375
• Hydrophobic surface: 611.453
• Hydrophilic surface: 92.036

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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