CHEMDIV-ZINC04919692

MMsINC code: MMs00967255

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)C(C)C)c1cccnc1
• InChI: InChI=1/C20H25N3O3S/c1-15(2)16-7-9-18(10-8-16)22-20(24)17-5-4-12-23(14-17)27(25,26)19-6-3-11-21-13-19/h3,6-11,13,15,17H,4-5,12,14H2,1-2H3,(H,22,24)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=57.8404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.504 g/mol
• logS: -3.84995
• SlogP: 3.2444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689003
• Sterimol/B1: 2.83288
• Sterimol/B2: 4.24906
• Sterimol/B3: 5.34175
• Sterimol/B4: 6.16177
• Sterimol/L: 17.8054

Surface and Volume Properties

• Accessible surface: 641.274
• Positive charged surface: 420.14
• Negative charged surface: 221.134
• Volume: 367
• Hydrophobic surface: 497.07
• Hydrophilic surface: 144.204

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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