NCID-ZINC06020080

MMsINC code: MMs02518282

• Type: Neutral
• Formula: C₂₆H₂₈N₃O₃S+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C26H27N3O3S/c27-25(31)22(19-20-11-3-1-4-12-20)28-26(32)21-13-5-6-14-23(21)33-24(30)15-7-10-18-29-16-8-2-9-17-29/h1-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,(H2-,27,28,31,32)/p+1/t22-/m1/s1

Potential Energy
Epot(MMFF94)=117.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.594 g/mol
• logS: -5.73893
• SlogP: 3.55607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553585
• Sterimol/B1: 2.59687
• Sterimol/B2: 3.84258
• Sterimol/B3: 5.70301
• Sterimol/B4: 8.86986
• Sterimol/L: 20.5112

Surface and Volume Properties

• Accessible surface: 783.28
• Positive charged surface: 485.725
• Negative charged surface: 297.555
• Volume: 450.75
• Hydrophobic surface: 603.837
• Hydrophilic surface: 179.443

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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