CHEMDIV-ZINC04712738

MMsINC code: MMs00943702

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₃S
• SMILES: S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCN1CCCC1)c1ccc(cc1)C
• InChI: InChI=1/C21H33N3O3S/c1-17-4-10-20(11-5-17)28(26,27)23-16-18-6-8-19(9-7-18)21(25)22-12-15-24-13-2-3-14-24/h4-5,10-11,18-19,23H,2-3,6-9,12-16H2,1H3,(H,22,25)/t18-,19+

Potential Energy
Epot(MMFF94)=41.5742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.579 g/mol
• logS: -3.10835
• SlogP: 2.29172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928391
• Sterimol/B1: 2.06072
• Sterimol/B2: 3.0978
• Sterimol/B3: 4.75001
• Sterimol/B4: 11.5569
• Sterimol/L: 16.9565

Surface and Volume Properties

• Accessible surface: 723.568
• Positive charged surface: 506.568
• Negative charged surface: 217.001
• Volume: 396.75
• Hydrophobic surface: 613.712
• Hydrophilic surface: 109.856

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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