CHEMDIV-ZINC06931128

MMsINC code: MMs01063880

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NCCC=1CCCCC=1)C)c1cc2c3CCCCc3[nH]c2cc1
• InChI: InChI=1/C23H31N3O3S/c1-26(16-23(27)24-14-13-17-7-3-2-4-8-17)30(28,29)18-11-12-22-20(15-18)19-9-5-6-10-21(19)25-22/h7,11-12,15,25H,2-6,8-10,13-14,16H2,1H3,(H,24,27)

Potential Energy
Epot(MMFF94)=51.6159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.585 g/mol
• logS: -4.81707
• SlogP: 3.67384
• Reactive groups: 0

Topological Properties

• Globularity: 0.0233453
• Sterimol/B1: 2.07719
• Sterimol/B2: 3.21327
• Sterimol/B3: 4.3488
• Sterimol/B4: 7.28346
• Sterimol/L: 23.5024

Surface and Volume Properties

• Accessible surface: 739.688
• Positive charged surface: 538.984
• Negative charged surface: 195.214
• Volume: 416
• Hydrophobic surface: 603.783
• Hydrophilic surface: 135.905

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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