COMGENEX-ZINC06766299

MMsINC code: MMs01201779

• Type: Neutral
• Formula: C₂₀H₂₄N₃O₃S-
• SMILES: S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N1CCCCC1C)COC
• InChI: InChI=1/C20H25N3O3S/c1-14-6-3-4-9-23(14)18-11-17(12-26-2)21-20(22-18)27-13-15-7-5-8-16(10-15)19(24)25/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3,(H,24,25)/p-1/t14-/m1/s1

Potential Energy
Epot(MMFF94)=50.6444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.496 g/mol
• logS: -5.49778
• SlogP: 3.1904
• Reactive groups: 0

Topological Properties

• Globularity: 0.103275
• Sterimol/B1: 2.8899
• Sterimol/B2: 5.12262
• Sterimol/B3: 5.98072
• Sterimol/B4: 7.80532
• Sterimol/L: 17.2805

Surface and Volume Properties

• Accessible surface: 687.959
• Positive charged surface: 462.188
• Negative charged surface: 225.772
• Volume: 375
• Hydrophobic surface: 507.577
• Hydrophilic surface: 180.382

Pharmacophoric Properties

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