ENAMINE-ZINC03350984

MMsINC code: MMs01389572

• Type: Neutral
• Formula: C₂₄H₂₄N₃O₃S₂+
• SMILES: s1cccc1S(=O)(=O)N1CC[NH+](CC1)C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1
• InChI: InChI=1/C24H23N3O3S2/c28-24(20-17-25-21-10-5-4-9-19(20)21)23(18-7-2-1-3-8-18)26-12-14-27(15-13-26)32(29,30)22-11-6-16-31-22/h1-11,16-17,23,25H,12-15H2/p+1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=93.2464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.606 g/mol
• logS: -5.44284
• SlogP: 2.8383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903149
• Sterimol/B1: 2.52467
• Sterimol/B2: 3.49306
• Sterimol/B3: 5.16944
• Sterimol/B4: 9.56455
• Sterimol/L: 20.2415

Surface and Volume Properties

• Accessible surface: 725.766
• Positive charged surface: 389.245
• Negative charged surface: 330.28
• Volume: 427.5
• Hydrophobic surface: 601.706
• Hydrophilic surface: 124.06

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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: 0