ENAMINE-ZINC06604435

MMsINC code: MMs01684475

• Type: Neutral
• Formula: C₂₀H₂₅N₂O₃S+
• SMILES: S1(=O)(=O)CC([NH2+]C(C(=O)Nc2cc(ccc2C)C)c2ccccc2)CC1
• InChI: InChI=1/C20H24N2O3S/c1-14-8-9-15(2)18(12-14)22-20(23)19(16-6-4-3-5-7-16)21-17-10-11-26(24,25)13-17/h3-9,12,17,19,21H,10-11,13H2,1-2H3,(H,22,23)/p+1/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=70.1612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.497 g/mol
• logS: -4.19359
• SlogP: 1.82924
• Reactive groups: 0

Topological Properties

• Globularity: 0.183316
• Sterimol/B1: 3.03004
• Sterimol/B2: 3.2472
• Sterimol/B3: 5.84802
• Sterimol/B4: 10.3632
• Sterimol/L: 15.5197

Surface and Volume Properties

• Accessible surface: 648.035
• Positive charged surface: 373.337
• Negative charged surface: 274.698
• Volume: 364
• Hydrophobic surface: 541.007
• Hydrophilic surface: 107.028

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1