ENAMINE-ZINC03358608

MMsINC code: MMs01394449

• Type: Neutral
• Formula: C₂₇H₃₀N₃O₃S+
• SMILES: S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1
• InChI: InChI=1/C27H29N3O3S/c1-21-18-23-10-5-6-13-26(23)30(21)34(32,33)25-12-7-11-24(19-25)27(31)29-16-14-28(15-17-29)20-22-8-3-2-4-9-22/h2-13,19,21H,14-18,20H2,1H3/p+1/t21-/m1/s1

Potential Energy
Epot(MMFF94)=101.219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.621 g/mol
• logS: -5.46376
• SlogP: 2.63377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753736
• Sterimol/B1: 3.16512
• Sterimol/B2: 3.81697
• Sterimol/B3: 5.0354
• Sterimol/B4: 7.6178
• Sterimol/L: 19.9865

Surface and Volume Properties

• Accessible surface: 754.652
• Positive charged surface: 481.58
• Negative charged surface: 273.072
• Volume: 461.5
• Hydrophobic surface: 634.285
• Hydrophilic surface: 120.367

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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