ENAMINE-ZINC03592541

MMsINC code: MMs01519160

• Type: Neutral
• Formula: C₂₃H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1C)C)c1ccc(cc1)C(C)C
• InChI: InChI=1/C23H31N3O3S/c1-17(2)20-7-9-21(10-8-20)30(28,29)26-13-11-25(12-14-26)16-23(27)24-22-15-18(3)5-6-19(22)4/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,27)/p+1

Potential Energy
Epot(MMFF94)=93.3258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.593 g/mol
• logS: -5.45596
• SlogP: 1.95474
• Reactive groups: 0

Topological Properties

• Globularity: 0.076695
• Sterimol/B1: 2.9621
• Sterimol/B2: 4.60886
• Sterimol/B3: 5.10767
• Sterimol/B4: 7.3449
• Sterimol/L: 17.9837

Surface and Volume Properties

• Accessible surface: 722.814
• Positive charged surface: 476.802
• Negative charged surface: 246.012
• Volume: 431.5
• Hydrophobic surface: 571.723
• Hydrophilic surface: 151.091

Pharmacophoric Properties

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