ENAMINE-ZINC03559974

MMsINC code: MMs01508443

• Type: Neutral
• Formula: C₂₁H₂₁N₅O₄S
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC(=O)c1n[nH]c(c1)-c1ccccc1
• InChI: InChI=1/C21H21N5O4S/c27-20(16-8-10-17(11-9-16)31(29,30)26-12-4-5-13-26)24-25-21(28)19-14-18(22-23-19)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2,(H,22,23)(H,24,27)(H,25,28)

Potential Energy
Epot(MMFF94)=94.9013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.496 g/mol
• logS: -5.03348
• SlogP: 1.936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281069
• Sterimol/B1: 3.28392
• Sterimol/B2: 3.98941
• Sterimol/B3: 4.67671
• Sterimol/B4: 5.75097
• Sterimol/L: 23.0815

Surface and Volume Properties

• Accessible surface: 723.665
• Positive charged surface: 395.607
• Negative charged surface: 328.058
• Volume: 391.25
• Hydrophobic surface: 497.529
• Hydrophilic surface: 226.136

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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