ENAMINE-ZINC03580195

MMsINC code: MMs01517174

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₂S
• SMILES: S(CC(=O)NC1CCCCC1C)C1=Nc2c(cccc2)C(=O)N1CCCC
• InChI: InChI=1/C21H29N3O2S/c1-3-4-13-24-20(26)16-10-6-8-12-18(16)23-21(24)27-14-19(25)22-17-11-7-5-9-15(17)2/h6,8,10,12,15,17H,3-5,7,9,11,13-14H2,1-2H3,(H,22,25)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=35.5778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.548 g/mol
• logS: -6.02298
• SlogP: 4.3581
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488623
• Sterimol/B1: 2.5107
• Sterimol/B2: 2.77231
• Sterimol/B3: 4.65633
• Sterimol/B4: 11.903
• Sterimol/L: 17.4235

Surface and Volume Properties

• Accessible surface: 695.632
• Positive charged surface: 481.618
• Negative charged surface: 214.014
• Volume: 386
• Hydrophobic surface: 558.834
• Hydrophilic surface: 136.798

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1