CHEMDIV-ZINC05035692

MMsINC code: MMs00981756

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCC(C)C1C)c1c2ncccc2ccc1
• InChI: InChI=1/C23H31N3O3S/c1-16-7-3-11-20(17(16)2)25-23(27)19-10-6-14-26(15-19)30(28,29)21-12-4-8-18-9-5-13-24-22(18)21/h4-5,8-9,12-13,16-17,19-20H,3,6-7,10-11,14-15H2,1-2H3,(H,25,27)/t16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=62.1037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.585 g/mol
• logS: -4.55654
• SlogP: 3.5764
• Reactive groups: 0

Topological Properties

• Globularity: 0.123778
• Sterimol/B1: 3.77218
• Sterimol/B2: 4.39095
• Sterimol/B3: 5.76913
• Sterimol/B4: 6.70131
• Sterimol/L: 16.5185

Surface and Volume Properties

• Accessible surface: 666.735
• Positive charged surface: 439.297
• Negative charged surface: 223.119
• Volume: 410.25
• Hydrophobic surface: 543.884
• Hydrophilic surface: 122.851

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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