CHEMDIV-ZINC05058485

MMsINC code: MMs00985679

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₄S
• SMILES: S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCC1N(CCC1)CC
• InChI: InChI=1/C21H29N3O4S/c1-4-24-11-7-9-17(24)12-22-20(25)14-29(26,27)13-19-16(3)28-21(23-19)18-10-6-5-8-15(18)2/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3,(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=84.2684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.546 g/mol
• logS: -4.86008
• SlogP: 2.74014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685622
• Sterimol/B1: 2.46989
• Sterimol/B2: 4.0697
• Sterimol/B3: 6.00206
• Sterimol/B4: 6.96894
• Sterimol/L: 21.0328

Surface and Volume Properties

• Accessible surface: 729.769
• Positive charged surface: 489.068
• Negative charged surface: 240.701
• Volume: 397.625
• Hydrophobic surface: 599.407
• Hydrophilic surface: 130.362

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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